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3-Butyl-1-{[1-(2-chlorobenzyl)-1H-pyrrol-2-yl]methyl}-1-cyclohexylurea
CCCCNC(=O)N(Cc1cccn1Cc2ccccc2Cl)C3CCCCC3
InChI=1S/C23H32ClN3O/c1-2-3-15-25-23(28)27(20-11-5-4-6-12-20)18-21-13-9-16-26(21)17-19-10-7-8-14-22(19)24/h7-10,13-14,16,20H,2-6,11-12,15,17-18H2,1H3,(H,25,28)
PKBMNLMWRDVUSW-UHFFFAOYSA-N
CSID:3188095, http://www.chemspider.com/Chemical-Structure.3188095.html (accessed 04:59, Jun 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) = 6.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 531.22 (Adapted Stein & Brown method) Melting Pt (deg C): 227.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.99E-011 (Modified Grain method) Subcooled liquid VP: 4.41E-009 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): 0.004428 log Kow used: 6.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.016986 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.85E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.572E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.82 (KowWin est) Log Kaw used: -9.934 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.754 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4822 Biowin2 (Non-Linear Model) : 0.0536 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4026 (weeks-months) Biowin4 (Primary Survey Model) : 3.3715 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2717 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1288 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): 5.88E-007 Pa (4.41E-009 mm Hg) Log Koa (Koawin est ): 16.754 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.1 Octanol/air (Koa) model: 1.39E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 233.3016 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.550 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.087E+005 Log Koc: 5.908 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 = 4.554 (BCF = 3.584e+004) log Kow used: 6.82 (estimated) Volatilization from Water: Henry LC: 2.85E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.119E+008 hours (1.716E+007 days) Half-Life from Model Lake : 4.493E+009 hours (1.872E+008 days) Removal In Wastewater Treatment: Total removal: 93.75 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.97 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 0.00252 1.1 1000 Water 1.94 900 1000 Soil 39.9 1.8e+003 1000 Sediment 58.2 8.1e+003 0 Persistence Time: 3.77e+003 hr
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