More details:

organized name

3-Oxo-1,3,3a,4,5,7a-hexahydro-2-benzofuran-4-carboxylic mountain

SMILES

C1C=CC2COC(=O)C2C1C(=O)O CopyCopied

cite this document

CSID:245262, http://www.surfacetoairnewyork.com/Chemical-Structure.245262.html (accessed 21:07, Sep 23, 2021) CopyCopied




You are watching: Cis-1,3,3a,4,5,7a-hexahydro-5-methyl-3-oxo-4-isobenzofuran-carboxylic acid

an ext an ext
*

Density: 1.4±0.1 g/cm3
Boiling Point: 430.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg in ~ 25°C
Enthalpy the Vaporization: 75.2±6.0 kJ/mol
Flash Point: 181.6±22.2 °C
Index of Refraction: 1.547
Molar Refractivity: 42.4±0.3 cm3
#H link acceptors: 4
#H shortcut donors: 1
#Freely Rotating Bonds: 1
#Rule the 5 Violations: 0

ACD/LogP: -0.22
ACD/LogD (pH 5.5): -1.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.24
ACD/LogD (pH 7.4): -3.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar surface ar Area: 64 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 52.8±3.0 dyne/cm
Molar Volume: 133.8±3.0 cm3

Predicted data is generated using the US ecological Protection Agency’s EPISuite™

log Octanol-Water Partition Coef (SRC): log Kow (KOWWIN v1.67 estimate) = 0.02 boil Pt, melting Pt, Vapor press Estimations (MPBPWIN v1.42): cook Pt (deg C): 351.82 (Adapted Stein & Brown method) melting Pt (deg C): 111.12 (Mean or weight MP) VP(mm Hg,25 deg C): 1.7E-005 (Modified serial method) Subcooled liquid VP: 0.00012 mm Hg (25 deg C, Mod-Grain method) Water Solubility estimate from log in Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.276e+005 log Kow used: 0.02 (estimated) no-melting pt equation provided Water Sol estimate from Fragments: Wat solar (v1.01 est) = 19490 mg/L ECOSAR course Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law consistent (25 deg C) : Bond technique : 9.19E-010 atm-m3/mole group Method: Incomplete Henrys LC : 3.194E-011 atm-m3/mole log Octanol-Air Partition Coefficient (25 deg C) : log in Kow used: 0.02 (KowWin est) log Kaw used: -7.425 (HenryWin est) log Koa (KOAWIN v1.10 estimate): 7.445 log in Koa (experimental database): no one Probability of rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9077 Biowin2 (Non-Linear Model) : 0.9942 expert Survey Biodegradation Results: Biowin3 (Ultimate survey Model): 3.3014 (days-weeks ) Biowin4 (Primary inspection Model) : 4.1994 (days ) MITI Biodegradation Probability: Biowin5 (MITI direct Model) : 0.7842 Biowin6 (MITI Non-Linear Model): 0.7289 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic linear Model): 0.9260 prepared Biodegradability Prediction: YESHydrocarbon Biodegradation (BioHCwin v1.01): structure incompatible with existing estimation method! Sorption come aerosols (25 Dec C): Vapor press (liquid/subcooled): 0.016 Pa (0.00012 mm Hg) log in Koa (Koawin est ): 7.445 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000188 Octanol/air (Koa) model: 6.84E-006 fraction sorbed come airborne particulates (phi): Junge-Pankow version : 0.00673 Mackay version : 0.0148 Octanol/air (Koa) model: 0.000547 Atmospheric Oxidation (25 deg C) : Hydroxyl Radicals Reaction: as whole OH Rate consistent = 63.9072 E-12 cm3/molecule-sec Half-Life = 0.167 job (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.008 Hrs Ozone Reaction: all at once Ozone Rate constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 work (at 7E11 mol/cm3) Half-Life = 1.375 Hrs portion sorbed come airborne particulates (phi): 0.0108 (Junge,Mackay) Note: the sorbed portion may it is in resistant to atmospheric oxidation soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) : rate constants have the right to NOT be approximated for this structure! Bioaccumulation approximates from log in Kow (BCFWIN v2.17): log in BCF indigenous regression-based an approach = 0.500 (BCF = 3.162) log in Kow used: 0.02 (estimated) Volatilization native Water: Henry LC: 9.19E-010 atm-m3/mole (estimated by shortcut SAR Method) Half-Life from design River: 8.599E+005 hrs (3.583E+004 days) Half-Life from design Lake : 9.381E+006 hours (3.909E+005 days) removal In Wastewater Treatment: total removal: 1.85 percent total biodegradation: 0.09 percent complete sludge adsorption: 1.76 percent full to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: fixed Amount Half-Life Emissions (percent) (hr) (kg/hr) waiting 0.028 1.02 1000 Water 35.3 208 1000 soil 64.7 416 1000 Sediment 0.0616 1.87e+003 0 Persistence Time: 358 hr

*
Click come predict nature on the Chemicalize site


Search surfacetoairnewyork.com:


Search Google:




See more: Why Can Globalization Lead To Radically Unequal Economic Growth

PatentsPersonal Collections
Publication or magazine ArticleWeb-based write-up (blog or commentary)
Available chemistry DatabasesBiological Properties
Chemical ReactionsChemical safety and security Data
Drugs or link in DevelopmentImaging Agents
Information AggregatorsJournal Publishers via MeSH
Ligand/binding/crystal framework DatabasesMetabolic Pathways
Molecular Libraries Screening facility NetworkNatural Products
NIH problem RepositoryPhysical nature (including SAR/QSAR databases)
Protein 3D StructuresSpectroscopy Databases
Substance VendorsTheoretical Properties
Toxicology/Environmental DatabasesVirtual Library