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CSID:14683820, http://www.surfacetoairnewyork.com/Chemical-Structure.14683820.html (accessed 06:16, Sep 23, 2021) CopyCopied




You are watching: 1-chloro-3-hexyne

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Density: 1.0±0.1 g/cm3
Boiling Point: 139.0±13.0 °C in ~ 760 mmHg
Vapour Pressure: 8.2±0.2 mmHg at 25°C
Enthalpy the Vaporization: 36.1±3.0 kJ/mol
Flash Point: 33.6±15.2 °C
Index of Refraction: 1.448
Molar Refractivity: 32.7±0.3 cm3
#H shortcut acceptors: 0
#H shortcut donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0

ACD/LogP: 2.42
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 34.21
ACD/KOC (pH 5.5): 436.29
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 34.21
ACD/KOC (pH 7.4): 436.29
Polar surface Area: 0 Å2
Polarizability: 13.0±0.5 10-24cm3
Surface Tension: 30.6±3.0 dyne/cm
Molar Volume: 122.3±3.0 cm3

Predicted data is created using the US eco-friendly Protection Agency’s EPISuite™

log in Octanol-Water Partition Coef (SRC): log in Kow (KOWWIN v1.67 estimate) = 2.83 cook Pt, melt Pt, Vapor press Estimations (MPBPWIN v1.42): boiling Pt (deg C): 151.62 (Adapted Stein & Brown method) melt Pt (deg C): -2.45 (Mean or load MP) VP(mm Hg,25 deg C): 3.72 (Mean VP the Antoine & serial methods) Water Solubility estimate from log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 398.1 log Kow used: 2.83 (estimated) no-melting pt equation supplied Water Sol estimate from Fragments: Wat sol (v1.01 est) = 339.23 mg/L ECOSAR course Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law constant (25 deg C) : Bond an approach : 6.68E-003 atm-m3/mole group Method: 4.15E-004 atm-m3/mole Henrys LC : 1.434E-003 atm-m3/mole log Octanol-Air Partition Coefficient (25 deg C) : log Kow used: 2.83 (KowWin est) log in Kaw used: -0.564 (HenryWin est) log Koa (KOAWIN v1.10 estimate): 3.394 log in Koa (experimental database): no one Probability of quick Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5806 Biowin2 (Non-Linear Model) : 0.3776 experienced Survey Biodegradation Results: Biowin3 (Ultimate inspection Model): 2.7683 (weeks ) Biowin4 (Primary inspection Model) : 3.5789 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI linear Model) : 0.5150 Biowin6 (MITI Non-Linear Model): 0.4572 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic direct Model): 0.8198 prepared Biodegradability Prediction: YESHydrocarbon Biodegradation (BioHCwin v1.01): framework incompatible with existing estimation method! Sorption come aerosols (25 Dec C): Vapor pressure (liquid/subcooled): 453 Pa (3.4 mm Hg) log Koa (Koawin est ): 3.394 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.62E-009 Octanol/air (Koa) model: 6.08E-010 portion sorbed to airborne particulates (phi): Junge-Pankow design : 2.39E-007 Mackay version : 5.29E-007 Octanol/air (Koa) model: 4.87E-008 Atmospheric Oxidation (25 deg C) : Hydroxyl Radicals Reaction: all at once OH Rate continuous = 28.8741 E-12 cm3/molecule-sec Half-Life = 0.370 job (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.445 Hrs Ozone Reaction: all at once Ozone Rate consistent = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 job (at 7E11 mol/cm3) portion sorbed to airborne particulates (phi): 3.84E-007 (Junge,Mackay) Note: the sorbed portion may it is in resistant come atmospheric oxidation soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 274.7 log in Koc: 2.439 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 BCF native regression-based technique = 1.476 (BCF = 29.96) log Kow used: 2.83 (estimated) Volatilization from Water: Henry LC: 0.000415 atm-m3/mole (estimated by team SAR Method) Half-Life from version River: 2.625 hours Half-Life from version Lake : 119.2 hrs (4.966 days) remove In Wastewater Treatment: complete removal: 19.32 percent complete biodegradation: 0.10 percent full sludge adsorption: 3.96 percent full to Air: 15.26 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: fixed Amount Half-Life Emissions (percent) (hr) (kg/hr) waiting 1.68 8.88 1000 Water 21.8 360 1000 floor 76.2 720 1000 Sediment 0.267 3.24e+003 0 Persistence Time: 350 hr

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