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1-(2-Chloro-4-pyridinyl)-3-phenylurea
c1ccc(cc1)NC(=O)Nc2ccnc(c2)Cl
InChI=1S/C12H10ClN3O/c13-11-8-10(6-7-14-11)16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16,17)
GPXLRLUVLMHHIK-UHFFFAOYSA-N
CSID:84301, http://www.chemspider.com/Chemical-Structure.84301.html (accessed 07:37, Apr 23, 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) = 2.42 Log Kow (Exper. database match) = 3.20 Exper. Ref: Tomlin,C (1997) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 402.62 (Adapted Stein & Brown method) Melting Pt (deg C): 163.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.47E-007 (Modified Grain method) MP (exp database): 167 deg C VP (exp database): 3.45E-10 mm Hg at 25 deg C Subcooled liquid VP: 8.75E-009 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 45.08 log Kow used: 3.20 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 39 mg/L (21 deg C) Exper. Ref: TOMLIN,C (1994); pH 6.4 Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24.09 mg/L Wat Sol (Exper. database match) = 39.00 Exper. Ref: TOMLIN,C (1994); pH 6.4 ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.80E-012 atm-m3/mole Group Method: Incomplete Exper Database: 2.88E-12 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.786E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.20 (exp database) Log Kaw used: -9.929 (exp database) Log Koa (KOAWIN v1.10 estimate): 13.129 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4207 Biowin2 (Non-Linear Model) : 0.0860 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2531 (weeks-months) Biowin4 (Primary Survey Model) : 3.3112 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0137 Biowin6 (MITI Non-Linear Model): 0.0128 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5296 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): 1.17E-006 Pa (8.75E-009 mm Hg) Log Koa (Koawin est ): 13.129 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.57 Octanol/air (Koa) model: 3.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 48.3522 E-12 cm3/molecule-sec Half-Life = 0.221 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.655 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2014 Log Koc: 3.304 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 = 1.764 (BCF = 58.08) log Kow used: 3.20 (expkow database) Volatilization from Water: Henry LC: 2.88E-012 atm-m3/mole (Henry experimental database) Half-Life from Model River: 3.199E+008 hours (1.333E+007 days) Half-Life from Model Lake : 3.49E+009 hours (1.454E+008 days) Removal In Wastewater Treatment: Total removal: 7.80 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.66 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 2.51e-005 5.31 1000 Water 12.2 900 1000 Soil 87.4 1.8e+003 1000 Sediment 0.438 8.1e+003 0 Persistence Time: 1.81e+003 hr
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