Try beta.chemspider
- Double-bond stereo
(2E)-2-(4-Chlorophenyl)-3-[2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]acrylonitrile
Clc1ccc(cc1)C(\C#N)=C/c3c(n(c2ccc(cc2)C)c(c3)C)C
InChI=1S/C22H19ClN2/c1-15-4-10-22(11-5-15)25-16(2)12-19(17(25)3)13-20(14-24)18-6-8-21(23)9-7-18/h4-13H,1-3H3/b20-13-
DBWPZKNPUDISQT-MOSHPQCFSA-N
CSID:5668489, http://www.chemspider.com/Chemical-Structure.5668489.html (accessed 18:15, May 17, 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) = 6.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 487.81 (Adapted Stein & Brown method) Melting Pt (deg C): 202.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.41E-010 (Modified Grain method) Subcooled liquid VP: 5.57E-008 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): 0.009163 log Kow used: 6.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.01377 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 : 1.68E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.691E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.54 (KowWin est) Log Kaw used: -10.163 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.703 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8710 Biowin2 (Non-Linear Model) : 0.9201 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9191 (months ) Biowin4 (Primary Survey Model) : 2.9112 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0374 Biowin6 (MITI Non-Linear Model): 0.0043 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6139 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): 7.43E-006 Pa (5.57E-008 mm Hg) Log Koa (Koawin est ): 16.703 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.404 Octanol/air (Koa) model: 1.24E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.936 Mackay model : 0.97 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 214.3120 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.599 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): 0.953 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.891E+006 Log Koc: 6.277 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 = 4.335 (BCF = 2.161e+004) log Kow used: 6.54 (estimated) Volatilization from Water: Henry LC: 1.68E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.491E+008 hours (2.704E+007 days) Half-Life from Model Lake : 7.081E+009 hours (2.95E+008 days) Removal In Wastewater Treatment: Total removal: 93.49 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.71 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 8.64e-005 1.14 1000 Water 1.56 1.44e+003 1000 Soil 44.7 2.88e+003 1000 Sediment 53.7 1.3e+004 0 Persistence Time: 5.86e+003 hr
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