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1-Benzyl-1-{[1-(4-chlorobenzyl)-1H-pyrrol-2-yl]methyl}-3-(4-ethoxyphenyl)thiourea
CCOc1ccc(cc1)NC(=S)N(Cc2ccccc2)Cc3cccn3Cc4ccc(cc4)Cl
InChI=1S/C28H28ClN3OS/c1-2-33-27-16-14-25(15-17-27)30-28(34)32(20-22-7-4-3-5-8-22)21-26-9-6-18-31(26)19-23-10-12-24(29)13-11-23/h3-18H,2,19-21H2,1H3,(H,30,34)
LABASFRNSNRIRQ-UHFFFAOYSA-N
CSID:3263407, http://www.chemspider.com/Chemical-Structure.3263407.html (accessed 00:05, Jul 7, 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) = 7.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 602.27 (Adapted Stein & Brown method) Melting Pt (deg C): 260.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.72E-013 (Modified Grain method) Subcooled liquid VP: 6.44E-011 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): 0.004031 log Kow used: 7.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2417e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.62E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.751E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.40 (KowWin est) Log Kaw used: -10.724 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.124 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8020 Biowin2 (Non-Linear Model) : 0.6842 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8193 (months ) Biowin4 (Primary Survey Model) : 3.2628 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4036 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3403 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): 8.59E-009 Pa (6.44E-011 mm Hg) Log Koa (Koawin est ): 18.124 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 349 Octanol/air (Koa) model: 3.27E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 290.4798 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.512 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.809E+006 Log Koc: 6.682 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 = 4.260 (BCF = 1.818e+004) log Kow used: 7.40 (estimated) Volatilization from Water: Henry LC: 4.62E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.805E+009 hours (1.169E+008 days) Half-Life from Model Lake : 3.06E+010 hours (1.275E+009 days) Removal In Wastewater Treatment: Total removal: 93.96 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.18 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 0.00642 0.884 1000 Water 1.39 1.44e+003 1000 Soil 33.6 2.88e+003 1000 Sediment 65 1.3e+004 0 Persistence Time: 4.99e+003 hr
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