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3-[(1-Cyclohexyl-1H-tetrazol-5-yl)sulfanyl]-1-phenyl-2,5-pyrrolidinedione
c1ccc(cc1)N2C(=O)CC(C2=O)Sc3nnnn3C4CCCCC4
InChI=1S/C17H19N5O2S/c23-15-11-14(16(24)21(15)12-7-3-1-4-8-12)25-17-18-19-20-22(17)13-9-5-2-6-10-13/h1,3-4,7-8,13-14H,2,5-6,9-11H2
JRUHCKDTQXYWJG-UHFFFAOYSA-N
CSID:2245453, http://www.chemspider.com/Chemical-Structure.2245453.html (accessed 03:12, Apr 24, 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) = 1.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 581.44 (Adapted Stein & Brown method) Melting Pt (deg C): 250.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.88E-013 (Modified Grain method) Subcooled liquid VP: 2.24E-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): 226.6 log Kow used: 1.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 297.05 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.22E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.635E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.63 (KowWin est) Log Kaw used: -10.302 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.932 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7055 Biowin2 (Non-Linear Model) : 0.4335 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4313 (weeks-months) Biowin4 (Primary Survey Model) : 3.3369 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1669 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0641 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): 2.99E-008 Pa (2.24E-010 mm Hg) Log Koa (Koawin est ): 11.932 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 100 Octanol/air (Koa) model: 0.21 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.944 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 53.1371 E-12 cm3/molecule-sec Half-Life = 0.201 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.415 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 : 5.379E+004 Log Koc: 4.731 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 = 0.555 (BCF = 3.589) log Kow used: 1.63 (estimated) Volatilization from Water: Henry LC: 1.22E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.073E+008 hours (3.78E+007 days) Half-Life from Model Lake : 9.898E+009 hours (4.124E+008 days) Removal In Wastewater Treatment: Total removal: 2.02 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.92 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 0.0639 4.83 1000 Water 31.9 900 1000 Soil 67.9 1.8e+003 1000 Sediment 0.0875 8.1e+003 0 Persistence Time: 1.08e+003 hr
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