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2-Chloro-N-{[3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)phenyl]carbamothioyl}-4-methylbenzamide
Cc1ccc(c(c1)Cl)C(=O)NC(=S)Nc2cccc(c2)N3C(=O)c4ccccc4C3=O
InChI=1S/C23H16ClN3O3S/c1-13-9-10-18(19(24)11-13)20(28)26-23(31)25-14-5-4-6-15(12-14)27-21(29)16-7-2-3-8-17(16)22(27)30/h2-12H,1H3,(H2,25,26,28,31)
ATEXFIIDWDFADJ-UHFFFAOYSA-N
CSID:3692324, http://www.chemspider.com/Chemical-Structure.3692324.html (accessed 22:46, Apr 26, 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) = 4.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 739.26 (Adapted Stein & Brown method) Melting Pt (deg C): 324.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.11E-018 (Modified Grain method) Subcooled liquid VP: 1.47E-014 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): 0.1518 log Kow used: 4.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.6984e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.47E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.383E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.68 (KowWin est) Log Kaw used: -13.738 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.418 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8259 Biowin2 (Non-Linear Model) : 0.6374 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8150 (months ) Biowin4 (Primary Survey Model) : 3.3756 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2351 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1234 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): 1.96E-012 Pa (1.47E-014 mm Hg) Log Koa (Koawin est ): 18.418 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.53E+006 Octanol/air (Koa) model: 6.43E+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 = 205.6360 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.624 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 : 1.738E+004 Log Koc: 4.240 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 = 2.900 (BCF = 794.2) log Kow used: 4.68 (estimated) Volatilization from Water: Henry LC: 4.47E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.778E+012 hours (1.158E+011 days) Half-Life from Model Lake : 3.031E+013 hours (1.263E+012 days) Removal In Wastewater Treatment: Total removal: 65.05 percent Total biodegradation: 0.59 percent Total sludge adsorption: 64.46 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 0.026 1.25 1000 Water 10.4 1.44e+003 1000 Soil 74 2.88e+003 1000 Sediment 15.6 1.3e+004 0 Persistence Time: 2.04e+003 hr
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