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- Double-bond stereo
4-[(E)-2-(4-Fluorophenyl)vinyl]benzonitrile
c1cc(ccc1/C=C/c2ccc(cc2)F)C#N
InChI=1S/C15H10FN/c16-15-9-7-13(8-10-15)2-1-12-3-5-14(11-17)6-4-12/h1-10H/b2-1+
HTRCAWLMLSLFPI-OWOJBTEDSA-N
CSID:741425, http://www.chemspider.com/Chemical-Structure.741425.html (accessed 01:13, Jul 8, 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) = 4.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 341.44 (Adapted Stein & Brown method) Melting Pt (deg C): 104.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.48E-005 (Modified Grain method) Subcooled liquid VP: 0.00021 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): 4.042 log Kow used: 4.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.691 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.40E-006 atm-m3/mole Group Method: 1.14E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.529E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.27 (KowWin est) Log Kaw used: -4.242 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.512 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1383 Biowin2 (Non-Linear Model) : 0.0024 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2165 (months ) Biowin4 (Primary Survey Model) : 3.4739 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2151 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0744 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): 0.028 Pa (0.00021 mm Hg) Log Koa (Koawin est ): 8.512 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000107 Octanol/air (Koa) model: 7.98E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00386 Mackay model : 0.0085 Octanol/air (Koa) model: 0.00634 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.0199 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 66.6199 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.175 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.927 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 12.599999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.00618 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.001E+004 Log Koc: 4.301 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 = 2.589 (BCF = 388.3) log Kow used: 4.27 (estimated) Volatilization from Water: Henry LC: 1.14E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 768.9 hours (32.04 days) Half-Life from Model Lake : 8513 hours (354.7 days) Removal In Wastewater Treatment: Total removal: 43.68 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.22 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0398 1.45 1000 Water 12.7 1.44e+003 1000 Soil 80 2.88e+003 1000 Sediment 7.29 1.3e+004 0 Persistence Time: 1.73e+003 hr
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