3-Chloro-4-(4-chloro-2-hydroxyphenoxy)benzonitrile
C1=CC(=C(C=C1C#N)Cl)OC2=C(C=C(C=C2)Cl)O
InChI=1S/C13H7Cl2NO2/c14-9-2-4-13(11(17)6-9)18-12-3-1-8(7-16)5-10(12)15/h1-6,17H
IUXNVQRKXXJQMX-UHFFFAOYSA-N
CSID:9833904, http://www.chemspider.com/Chemical-Structure.9833904.html (accessed 18:02, Jun 9, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 401.72 (Adapted Stein & Brown method) Melting Pt (deg C): 159.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.66E-008 (Modified Grain method) Subcooled liquid VP: 1.58E-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): 29.8 log Kow used: 3.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.075 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.50E-011 atm-m3/mole Group Method: 2.08E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.237E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.57 (KowWin est) Log Kaw used: -8.576 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.146 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8041 Biowin2 (Non-Linear Model) : 0.9427 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0828 (months ) Biowin4 (Primary Survey Model) : 3.1645 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2716 Biowin6 (MITI Non-Linear Model): 0.0379 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2823 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): 0.000211 Pa (1.58E-006 mm Hg) Log Koa (Koawin est ): 12.146 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0142 Octanol/air (Koa) model: 0.344 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.34 Mackay model : 0.533 Octanol/air (Koa) model: 0.965 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.5530 E-12 cm3/molecule-sec Half-Life = 0.688 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.253 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.436 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6745 Log Koc: 3.829 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 = 1.645 (BCF = 44.2) log Kow used: 3.57 (estimated) Volatilization from Water: Henry LC: 2.08E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.711E+006 hours (1.963E+005 days) Half-Life from Model Lake : 5.139E+007 hours (2.141E+006 days) Removal In Wastewater Treatment: Total removal: 14.72 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.53 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 0.00162 16.5 1000 Water 9.1 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.935 1.3e+004 0 Persistence Time: 2.83e+003 hr
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