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1-(2-Chloroethyl)-3-(2-chlorophenyl)urea
c1ccc(c(c1)NC(=O)NCCCl)Cl
InChI=1S/C9H10Cl2N2O/c10-5-6-12-9(14)13-8-4-2-1-3-7(8)11/h1-4H,5-6H2,(H2,12,13,14)
XTAPRYJFVHZPNT-UHFFFAOYSA-N
CSID:223779, http://www.chemspider.com/Chemical-Structure.223779.html (accessed 11:42, May 13, 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) = 2.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 367.32 (Adapted Stein & Brown method) Melting Pt (deg C): 133.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.18E-006 (Modified Grain method) Subcooled liquid VP: 5.11E-005 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): 189.9 log Kow used: 2.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 142.19 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 : 1.53E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.751E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.56 (KowWin est) Log Kaw used: -8.204 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.764 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3428 Biowin2 (Non-Linear Model) : 0.0152 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3043 (weeks-months) Biowin4 (Primary Survey Model) : 3.2455 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1576 Biowin6 (MITI Non-Linear Model): 0.0236 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0894 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): 0.00681 Pa (5.11E-005 mm Hg) Log Koa (Koawin est ): 10.764 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00044 Octanol/air (Koa) model: 0.0143 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0157 Mackay model : 0.034 Octanol/air (Koa) model: 0.533 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.2700 E-12 cm3/molecule-sec Half-Life = 0.750 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.995 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0248 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 241 Log Koc: 2.382 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 = 1.273 (BCF = 18.74) log Kow used: 2.56 (estimated) Volatilization from Water: Henry LC: 1.53E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.842E+006 hours (2.434E+005 days) Half-Life from Model Lake : 6.374E+007 hours (2.656E+006 days) Removal In Wastewater Treatment: Total removal: 3.28 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.17 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 0.00127 18 1000 Water 15.5 900 1000 Soil 84.4 1.8e+003 1000 Sediment 0.142 8.1e+003 0 Persistence Time: 1.67e+003 hr
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