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1-Benzyl-3-[(4-chlorophenyl)sulfanyl]-1H-pyrrole-2,5-dione
c1ccc(cc1)CN2C(=O)C=C(C2=O)Sc3ccc(cc3)Cl
InChI=1S/C17H12ClNO2S/c18-13-6-8-14(9-7-13)22-15-10-16(20)19(17(15)21)11-12-4-2-1-3-5-12/h1-10H,11H2
QXRPFCNYONSMLI-UHFFFAOYSA-N
CSID:1227999, http://www.chemspider.com/Chemical-Structure.1227999.html (accessed 15:32, May 21, 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) = 4.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.83 (Adapted Stein & Brown method) Melting Pt (deg C): 228.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.48E-011 (Modified Grain method) Subcooled liquid VP: 3.79E-009 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): 1.898 log Kow used: 4.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.6666 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.94E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.670E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.26 (KowWin est) Log Kaw used: -9.615 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.875 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5362 Biowin2 (Non-Linear Model) : 0.1311 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2858 (weeks-months) Biowin4 (Primary Survey Model) : 3.2115 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2384 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2877 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): 5.05E-007 Pa (3.79E-009 mm Hg) Log Koa (Koawin est ): 13.875 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.94 Octanol/air (Koa) model: 18.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.9900 E-12 cm3/molecule-sec Half-Life = 0.282 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.379 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.385E+004 Log Koc: 4.530 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 = 2.578 (BCF = 378) log Kow used: 4.26 (estimated) Volatilization from Water: Henry LC: 5.94E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.79E+008 hours (7.458E+006 days) Half-Life from Model Lake : 1.953E+009 hours (8.136E+007 days) Removal In Wastewater Treatment: Total removal: 43.12 percent Total biodegradation: 0.42 percent Total sludge adsorption: 42.69 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 0.0137 6.48 1000 Water 10.8 900 1000 Soil 84.4 1.8e+003 1000 Sediment 4.69 8.1e+003 0 Persistence Time: 1.86e+003 hr
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