Try beta.chemspider
1-(4-Chlorophenyl)-3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)urea
c1ccc2c(c1)C(=O)N(C2=O)NC(=O)Nc3ccc(cc3)Cl
InChI=1S/C15H10ClN3O3/c16-9-5-7-10(8-6-9)17-15(22)18-19-13(20)11-3-1-2-4-12(11)14(19)21/h1-8H,(H2,17,18,22)
ZROYLJXVRSXWOT-UHFFFAOYSA-N
CSID:517703, http://www.chemspider.com/Chemical-Structure.517703.html (accessed 03:35, May 15, 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) = 2.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 570.94 (Adapted Stein & Brown method) Melting Pt (deg C): 245.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.69E-012 (Modified Grain method) Subcooled liquid VP: 4.2E-010 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): 46.02 log Kow used: 2.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 39.589 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.17E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.526E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.73 (KowWin est) Log Kaw used: -16.320 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.050 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4148 Biowin2 (Non-Linear Model) : 0.0296 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2949 (weeks-months) Biowin4 (Primary Survey Model) : 3.2269 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5282 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3296 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): 5.6E-008 Pa (4.2E-010 mm Hg) Log Koa (Koawin est ): 19.050 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 53.6 Octanol/air (Koa) model: 2.75E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.2041 E-12 cm3/molecule-sec Half-Life = 0.366 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.395 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 137.5 Log Koc: 2.138 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 = 1.404 (BCF = 25.37) log Kow used: 2.73 (estimated) Volatilization from Water: Henry LC: 1.17E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.892E+014 hours (3.705E+013 days) Half-Life from Model Lake : 9.7E+015 hours (4.042E+014 days) Removal In Wastewater Treatment: Total removal: 3.95 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.84 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 3.24e-008 8.79 1000 Water 14.2 900 1000 Soil 85.6 1.8e+003 1000 Sediment 0.181 8.1e+003 0 Persistence Time: 1.72e+003 hr
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