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1-(5-Chloro-2-methylphenyl)-3-[(1-methyl-1H-pyrrol-2-yl)methyl]thiourea
Cc1ccc(cc1NC(=S)NCc2cccn2C)Cl
InChI=1S/C14H16ClN3S/c1-10-5-6-11(15)8-13(10)17-14(19)16-9-12-4-3-7-18(12)2/h3-8H,9H2,1-2H3,(H2,16,17,19)
DUEUGUALDSETON-UHFFFAOYSA-N
CSID:3500178, http://www.chemspider.com/Chemical-Structure.3500178.html (accessed 15:10, Apr 26, 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) = 3.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 409.11 (Adapted Stein & Brown method) Melting Pt (deg C): 165.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.8E-007 (Modified Grain method) Subcooled liquid VP: 4.99E-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): 85.18 log Kow used: 3.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.37462 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.54E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.170E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.75 (KowWin est) Log Kaw used: -7.731 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.481 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6901 Biowin2 (Non-Linear Model) : 0.5223 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2142 (months ) Biowin4 (Primary Survey Model) : 3.3954 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0063 Biowin6 (MITI Non-Linear Model): 0.0125 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1653 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): 0.000665 Pa (4.99E-006 mm Hg) Log Koa (Koawin est ): 11.481 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00451 Octanol/air (Koa) model: 0.0743 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.14 Mackay model : 0.265 Octanol/air (Koa) model: 0.856 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 271.9582 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.317 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.203 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2746 Log Koc: 3.439 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 = 2.188 (BCF = 154.1) log Kow used: 3.75 (estimated) Volatilization from Water: Henry LC: 4.54E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.211E+006 hours (9.211E+004 days) Half-Life from Model Lake : 2.412E+007 hours (1.005E+006 days) Removal In Wastewater Treatment: Total removal: 20.08 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.84 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 0.00237 0.944 1000 Water 9.26 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 1.5 1.3e+004 0 Persistence Time: 2.7e+003 hr
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