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- Double-bond stereo
(2Z)-2,3-Bis(3,5-dimethylphenyl)acrylonitrile
Cc1cc(cc(c1)/C=C(\C#N)/c2cc(cc(c2)C)C)C
InChI=1S/C19H19N/c1-13-5-14(2)8-17(7-13)11-19(12-20)18-9-15(3)6-16(4)10-18/h5-11H,1-4H3/b19-11+
OEXWJFMJXMJEBW-YBFXNURJSA-N
CSID:1361699, http://www.chemspider.com/Chemical-Structure.1361699.html (accessed 05:52, Jun 13, 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) = 5.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 398.82 (Adapted Stein & Brown method) Melting Pt (deg C): 139.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.24E-007 (Modified Grain method) Subcooled liquid VP: 8.88E-006 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): 0.1257 log Kow used: 5.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.15982 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 : 4.09E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.707E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.79 (KowWin est) Log Kaw used: -4.777 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.567 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1488 Biowin2 (Non-Linear Model) : 0.9981 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2398 (months ) Biowin4 (Primary Survey Model) : 3.1313 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2276 Biowin6 (MITI Non-Linear Model): 0.0569 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2971 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): 0.00118 Pa (8.88E-006 mm Hg) Log Koa (Koawin est ): 10.567 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00253 Octanol/air (Koa) model: 0.00906 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0838 Mackay model : 0.169 Octanol/air (Koa) model: 0.42 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.4348 E-12 cm3/molecule-sec Half-Life = 0.271 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.255 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): 0.126 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.678E+004 Log Koc: 4.938 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 = 3.760 (BCF = 5748) log Kow used: 5.79 (estimated) Volatilization from Water: Henry LC: 4.09E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2316 hours (96.5 days) Half-Life from Model Lake : 2.54E+004 hours (1058 days) Removal In Wastewater Treatment: Total removal: 91.01 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.25 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 0.0607 5.01 1000 Water 3.79 1.44e+003 1000 Soil 41.7 2.88e+003 1000 Sediment 54.5 1.3e+004 0 Persistence Time: 3.49e+003 hr
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