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1,3-Bis[2-(2-chlorophenyl)ethyl]thiourea
Clc1ccccc1CCNC(=S)NCCc2ccccc2Cl
InChI=1S/C17H18Cl2N2S/c18-15-7-3-1-5-13(15)9-11-20-17(22)21-12-10-14-6-2-4-8-16(14)19/h1-8H,9-12H2,(H2,20,21,22)
JJUHXJXSDWAKRB-UHFFFAOYSA-N
CSID:9568961, http://www.chemspider.com/Chemical-Structure.9568961.html (accessed 11:13, May 16, 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) = 5.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 448.72 (Adapted Stein & Brown method) Melting Pt (deg C): 184.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.14E-008 (Modified Grain method) Subcooled liquid VP: 5.29E-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): 1.764 log Kow used: 5.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0072435 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.80E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.004E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.31 (KowWin est) Log Kaw used: -6.707 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.017 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5340 Biowin2 (Non-Linear Model) : 0.1003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8013 (months ) Biowin4 (Primary Survey Model) : 3.0757 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1468 Biowin6 (MITI Non-Linear Model): 0.0035 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4914 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): 7.05E-005 Pa (5.29E-007 mm Hg) Log Koa (Koawin est ): 12.017 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0425 Octanol/air (Koa) model: 0.255 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.606 Mackay model : 0.773 Octanol/air (Koa) model: 0.953 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 153.0079 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.839 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.689 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.819E+004 Log Koc: 4.945 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 = 3.388 (BCF = 2441) log Kow used: 5.31 (estimated) Volatilization from Water: Henry LC: 4.8E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.293E+005 hours (9553 days) Half-Life from Model Lake : 2.501E+006 hours (1.042E+005 days) Removal In Wastewater Treatment: Total removal: 85.36 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.63 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 0.0182 1.68 1000 Water 5.98 1.44e+003 1000 Soil 58.8 2.88e+003 1000 Sediment 35.2 1.3e+004 0 Persistence Time: 3e+003 hr
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