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- Double-bond stereo
(2Z)-2-Pentenenitrile
CC/C=C\C#N
InChI=1S/C5H7N/c1-2-3-4-5-6/h3-4H,2H2,1H3/b4-3-
ISBHMJZRKAFTGE-ARJAWSKDSA-N
CSID:4938941, http://www.chemspider.com/Chemical-Structure.4938941.html (accessed 00:52, Apr 25, 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) = 1.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 149.81 (Adapted Stein & Brown method) Melting Pt (deg C): -46.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.05 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 7930 log Kow used: 1.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23834 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.86E-004 atm-m3/mole Group Method: 2.28E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.451E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.11 (KowWin est) Log Kaw used: -1.932 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.042 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1244 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2359 (weeks ) Biowin4 (Primary Survey Model) : 3.9346 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6047 Biowin6 (MITI Non-Linear Model): 0.7158 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3177 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 493 Pa (3.7 mm Hg) Log Koa (Koawin est ): 3.042 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.08E-009 Octanol/air (Koa) model: 2.7E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.2E-007 Mackay model : 4.86E-007 Octanol/air (Koa) model: 2.16E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.1253 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 11.3413 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.056 Days (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 11.317 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.028438 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.056875 E-17 cm3/molecule-sec [Trans-] Half-Life = 40.299 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 20.149 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 3.53E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 28.23 Log Koc: 1.451 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 = 0.157 (BCF = 1.435) log Kow used: 1.11 (estimated) Volatilization from Water: Henry LC: 0.000228 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.232 hours Half-Life from Model Lake : 110.8 hours (4.616 days) Removal In Wastewater Treatment: Total removal: 11.55 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.65 percent Total to Air: 9.81 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 8.5 24.7 1000 Water 47.4 360 1000 Soil 44 720 1000 Sediment 0.0974 3.24e+003 0 Persistence Time: 198 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 149.81 (Adapted Stein & Brown method) Melting Pt (deg C): -46.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.05 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 7930 log Kow used: 1.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23834 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.86E-004 atm-m3/mole Group Method: 2.28E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.451E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.11 (KowWin est) Log Kaw used: -1.932 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.042 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1244 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2359 (weeks ) Biowin4 (Primary Survey Model) : 3.9346 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6047 Biowin6 (MITI Non-Linear Model): 0.7158 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3177 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 493 Pa (3.7 mm Hg) Log Koa (Koawin est ): 3.042 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.08E-009 Octanol/air (Koa) model: 2.7E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.2E-007 Mackay model : 4.86E-007 Octanol/air (Koa) model: 2.16E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.1253 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 11.3413 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.056 Days (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 11.317 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.028438 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.056875 E-17 cm3/molecule-sec [Trans-] Half-Life = 40.299 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 20.149 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 3.53E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 28.23 Log Koc: 1.451 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 = 0.157 (BCF = 1.435) log Kow used: 1.11 (estimated) Volatilization from Water: Henry LC: 0.000228 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.232 hours Half-Life from Model Lake : 110.8 hours (4.616 days) Removal In Wastewater Treatment: Total removal: 11.55 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.65 percent Total to Air: 9.81 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 8.5 24.7 1000 Water 47.4 360 1000 Soil 44 720 1000 Sediment 0.0974 3.24e+003 0 Persistence Time: 198 hr
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