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- Double-bond stereo
(2Z)-3-[4-(Benzyloxy)phenyl]-2-phenylacrylonitrile
c1ccc(cc1)COc2ccc(cc2)/C=C(\C#N)/c3ccccc3
InChI=1S/C22H17NO/c23-16-21(20-9-5-2-6-10-20)15-18-11-13-22(14-12-18)24-17-19-7-3-1-4-8-19/h1-15H,17H2/b21-15+
COSKGSSYHXLUNZ-RCCKNPSSSA-N
CSID:1253243, http://www.chemspider.com/Chemical-Structure.1253243.html (accessed 22:29, Jul 5, 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) = 5.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 460.23 (Adapted Stein & Brown method) Melting Pt (deg C): 178.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.99E-009 (Modified Grain method) Subcooled liquid VP: 2.74E-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): 0.1424 log Kow used: 5.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.041563 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 : 1.32E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.011E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.39 (KowWin est) Log Kaw used: -7.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.658 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2944 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4146 (weeks-months) Biowin4 (Primary Survey Model) : 3.4202 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1182 Biowin6 (MITI Non-Linear Model): 0.0349 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0336 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): 3.65E-005 Pa (2.74E-007 mm Hg) Log Koa (Koawin est ): 12.658 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0821 Octanol/air (Koa) model: 1.12 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.748 Mackay model : 0.868 Octanol/air (Koa) model: 0.989 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.4968 E-12 cm3/molecule-sec Half-Life = 0.230 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.760 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 Fraction sorbed to airborne particulates (phi): 0.808 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.611E+005 Log Koc: 5.558 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 = 3.451 (BCF = 2826) log Kow used: 5.39 (estimated) Volatilization from Water: Henry LC: 1.32E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.827E+005 hours (3.261E+004 days) Half-Life from Model Lake : 8.539E+006 hours (3.558E+005 days) Removal In Wastewater Treatment: Total removal: 86.73 percent Total biodegradation: 0.74 percent Total sludge adsorption: 85.99 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 0.0248 4.41 1000 Water 6.52 900 1000 Soil 59.8 1.8e+003 1000 Sediment 33.7 8.1e+003 0 Persistence Time: 2.37e+003 hr
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