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- Double-bond stereo
(2E)-3-[1-(4-Chlorophenyl)-1H-pyrrol-2-yl]-2-phenylacrylonitrile
N#C/C(c1ccccc1)=C/c3cccn3c2ccc(Cl)cc2
InChI=1S/C19H13ClN2/c20-17-8-10-18(11-9-17)22-12-4-7-19(22)13-16(14-21)15-5-2-1-3-6-15/h1-13H/b16-13-
CIQJNCYGAAAPMY-SSZFMOIBSA-N
CSID:5589744, http://www.chemspider.com/Chemical-Structure.5589744.html (accessed 05:40, May 4, 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) = 4.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.01 (Adapted Stein & Brown method) Melting Pt (deg C): 172.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25E-008 (Modified Grain method) Subcooled liquid VP: 4.14E-007 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.4115 log Kow used: 4.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.45589 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 : 1.25E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.218E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.90 (KowWin est) Log Kaw used: -10.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.192 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8551 Biowin2 (Non-Linear Model) : 0.9572 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2587 (weeks-months) Biowin4 (Primary Survey Model) : 3.1824 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0120 Biowin6 (MITI Non-Linear Model): 0.0083 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5667 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): 5.52E-005 Pa (4.14E-007 mm Hg) Log Koa (Koawin est ): 15.192 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0543 Octanol/air (Koa) model: 382 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.663 Mackay model : 0.813 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 120.1433 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.068 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.260000 E-17 cm3/molecule-sec Half-Life = 0.910 Days (at 7E11 mol/cm3) Half-Life = 21.829 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.738 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.27E+005 Log Koc: 5.630 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 = 3.070 (BCF = 1176) log Kow used: 4.90 (estimated) Volatilization from Water: Henry LC: 1.25E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.177E+008 hours (3.407E+007 days) Half-Life from Model Lake : 8.92E+009 hours (3.717E+008 days) Removal In Wastewater Treatment: Total removal: 74.28 percent Total biodegradation: 0.65 percent Total sludge adsorption: 73.63 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.77e-005 1.95 1000 Water 8.6 900 1000 Soil 75.6 1.8e+003 1000 Sediment 15.8 8.1e+003 0 Persistence Time: 2.17e+003 hr
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