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- Double-bond stereo
(2E)-4-Chloro-3-methyl-2-butenenitrile
C/C(=C\C#N)/CCl
InChI=1S/C5H6ClN/c1-5(4-6)2-3-7/h2H,4H2,1H3/b5-2+
BSJPXSSFMNEOQV-GORDUTHDSA-N
CSID:10383674, http://www.chemspider.com/Chemical-Structure.10383674.html (accessed 21:57, May 1, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 200.29 (Adapted Stein & Brown method) Melting Pt (deg C): -23.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.356 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3446 log Kow used: 1.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17526 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.19E-004 atm-m3/mole Group Method: 1.17E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.571E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.42 (KowWin est) Log Kaw used: -2.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.733 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8881 Biowin2 (Non-Linear Model) : 0.9846 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6882 (weeks-months) Biowin4 (Primary Survey Model) : 3.5152 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4971 Biowin6 (MITI Non-Linear Model): 0.3234 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6943 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 43.3 Pa (0.325 mm Hg) Log Koa (Koawin est ): 3.733 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.92E-008 Octanol/air (Koa) model: 1.33E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.5E-006 Mackay model : 5.54E-006 Octanol/air (Koa) model: 1.06E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.0580 E-12 cm3/molecule-sec Half-Life = 0.967 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.607 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.051188 E-17 cm3/molecule-sec Half-Life = 22.388 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 4.02E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 45.73 Log Koc: 1.660 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.396 (BCF = 2.487) log Kow used: 1.42 (estimated) Volatilization from Water: Henry LC: 1.17E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 54.89 hours (2.287 days) Half-Life from Model Lake : 688.9 hours (28.71 days) Removal In Wastewater Treatment: Total removal: 2.59 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 percent Total to Air: 0.65 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.67 22.3 1000 Water 42.9 900 1000 Soil 55.3 1.8e+003 1000 Sediment 0.104 8.1e+003 0 Persistence Time: 603 hr
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