4-(2,3-Dichlorophenyl)-1H-pyrrole-3-carbonitrile
c1cc(c(c(c1)Cl)Cl)c2c[nH]cc2C#N
InChI=1S/C11H6Cl2N2/c12-10-3-1-2-8(11(10)13)9-6-15-5-7(9)4-14/h1-3,5-6,15H
FKLFBQCQQYDUAM-UHFFFAOYSA-N
CSID:82824, http://www.chemspider.com/Chemical-Structure.82824.html (accessed 11:46, Mar 28, 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) = 3.48 Log Kow (Exper. database match) = 3.86 Exper. Ref: Tomlin,C (1994) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 380.80 (Adapted Stein & Brown method) Melting Pt (deg C): 139.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.4E-006 (Modified Grain method) MP (exp database): 147 deg C VP (exp database): 8.30E-08 mm Hg at 25 deg C Subcooled liquid VP: 1.34E-006 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 7.646 log Kow used: 3.86 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 4.8 mg/L (25 deg C) Exper. Ref: TOMLIN,C (1994) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.9544 mg/L Wat Sol (Exper. database match) = 4.80 Exper. Ref: TOMLIN,C (1994) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.70E-009 atm-m3/mole Group Method: 3.70E-009 atm-m3/mole Exper Database: 5.39E-09 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.712E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.86 (exp database) Log Kaw used: -6.657 (exp database) Log Koa (KOAWIN v1.10 estimate): 10.517 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5768 Biowin2 (Non-Linear Model) : 0.5634 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1797 (months ) Biowin4 (Primary Survey Model) : 3.1098 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1319 Biowin6 (MITI Non-Linear Model): 0.0194 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4456 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): 0.000179 Pa (1.34E-006 mm Hg) Log Koa (Koawin est ): 10.517 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0168 Octanol/air (Koa) model: 0.00807 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.378 Mackay model : 0.573 Octanol/air (Koa) model: 0.392 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.2183 E-12 cm3/molecule-sec Half-Life = 0.587 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.045 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.475 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5609 Log Koc: 3.749 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 = 2.272 (BCF = 187.2) log Kow used: 3.86 (expkow database) Volatilization from Water: Henry LC: 5.39E-009 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.673E+005 hours (6969 days) Half-Life from Model Lake : 1.825E+006 hours (7.603E+004 days) Removal In Wastewater Treatment: Total removal: 24.11 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.83 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 0.0244 14.1 1000 Water 9.03 1.44e+003 1000 Soil 89 2.88e+003 1000 Sediment 1.92 1.3e+004 0 Persistence Time: 2.75e+003 hr
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