Try beta.chemspider
- 1 of 1 defined stereocentres
(2S)-N-(4-Acetylphenyl)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4-(methylsulfanyl)butanamide
CC(=O)c1ccc(cc1)NC(=O)[C@H](CCSC)N2C(=O)c3ccccc3C2=O
InChI=1S/C21H20N2O4S/c1-13(24)14-7-9-15(10-8-14)22-19(25)18(11-12-28-2)23-20(26)16-5-3-4-6-17(16)21(23)27/h3-10,18H,11-12H2,1-2H3,(H,22,25)/t18-/m0/s1
JWEKCJHJTIJKNB-SFHVURJKSA-N
CSID:1371137, http://www.chemspider.com/Chemical-Structure.1371137.html (accessed 14:32, Jun 16, 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) = 2.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 670.79 (Adapted Stein & Brown method) Melting Pt (deg C): 292.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-015 (Modified Grain method) Subcooled liquid VP: 1.01E-012 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): 25.93 log Kow used: 2.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.589 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.28E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.153E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.45 (KowWin est) Log Kaw used: -16.281 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.731 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7758 Biowin2 (Non-Linear Model) : 0.4055 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2463 (months ) Biowin4 (Primary Survey Model) : 3.4589 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1082 Biowin6 (MITI Non-Linear Model): 0.0043 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1601 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): 1.35E-010 Pa (1.01E-012 mm Hg) Log Koa (Koawin est ): 18.731 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.23E+004 Octanol/air (Koa) model: 1.32E+006 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 = 50.7096 E-12 cm3/molecule-sec Half-Life = 0.211 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.531 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 255.1 Log Koc: 2.407 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 = 0.348 (BCF = 2.229) log Kow used: 2.45 (estimated) Volatilization from Water: Henry LC: 1.28E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.108E+014 hours (3.795E+013 days) Half-Life from Model Lake : 9.936E+015 hours (4.14E+014 days) Removal In Wastewater Treatment: Total removal: 2.96 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.86 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 1.43e-005 5.06 1000 Water 15.3 1.44e+003 1000 Soil 84.6 2.88e+003 1000 Sediment 0.119 1.3e+004 0 Persistence Time: 2.32e+003 hr
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