Try beta.chemspider
9b-(4-Chlorophenyl)-5-oxo-N-phenyl-2,3,5,9b-tetrahydro-1H-imidazo[2,1-a]isoindole-1-carbothioamide
c1ccc(cc1)NC(=S)N2CCN3C2(c4ccccc4C3=O)c5ccc(cc5)Cl
InChI=1S/C23H18ClN3OS/c24-17-12-10-16(11-13-17)23-20-9-5-4-8-19(20)21(28)26(23)14-15-27(23)22(29)25-18-6-2-1-3-7-18/h1-13H,14-15H2,(H,25,29)
BSILXSOLQLGRDM-UHFFFAOYSA-N
CSID:2169134, http://www.chemspider.com/Chemical-Structure.2169134.html (accessed 16:28, May 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) = 5.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 578.77 (Adapted Stein & Brown method) Melting Pt (deg C): 249.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.57E-013 (Modified Grain method) Subcooled liquid VP: 2.63E-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): 0.06826 log Kow used: 5.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00059671 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.86E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.747E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.30 (KowWin est) Log Kaw used: -11.119 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.419 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7297 Biowin2 (Non-Linear Model) : 0.6198 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7660 (months ) Biowin4 (Primary Survey Model) : 3.3388 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0638 Biowin6 (MITI Non-Linear Model): 0.0036 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2986 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): 3.51E-008 Pa (2.63E-010 mm Hg) Log Koa (Koawin est ): 16.419 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 85.6 Octanol/air (Koa) model: 6.44E+003 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 = 130.0717 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.987 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 : 3.603E+004 Log Koc: 4.557 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 = 3.383 (BCF = 2413) log Kow used: 5.30 (estimated) Volatilization from Water: Henry LC: 1.86E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.45E+009 hours (2.688E+008 days) Half-Life from Model Lake : 7.037E+010 hours (2.932E+009 days) Removal In Wastewater Treatment: Total removal: 85.18 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.45 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 0.00328 1.97 1000 Water 5.08 1.44e+003 1000 Soil 65.7 2.88e+003 1000 Sediment 29.3 1.3e+004 0 Persistence Time: 3.75e+003 hr
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