Try beta.chemspider
- 1 of 1 defined stereocentres
(3R)-1-(3-Methoxyphenyl)-3-[(4,6,7-trimethyl-2-quinazolinyl)sulfanyl]-2,5-pyrrolidinedione
Cc1cc2c(nc(nc2cc1C)S[C@@H]3CC(=O)N(C3=O)c4cccc(c4)OC)C
InChI=1S/C22H21N3O3S/c1-12-8-17-14(3)23-22(24-18(17)9-13(12)2)29-19-11-20(26)25(21(19)27)15-6-5-7-16(10-15)28-4/h5-10,19H,11H2,1-4H3/t19-/m1/s1
ZAQRQHFRNZTEIR-LJQANCHMSA-N
CSID:982856, http://www.chemspider.com/Chemical-Structure.982856.html (accessed 22:21, Jun 15, 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) = 3.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 639.86 (Adapted Stein & Brown method) Melting Pt (deg C): 277.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-014 (Modified Grain method) Subcooled liquid VP: 6.63E-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): 4.764 log Kow used: 3.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.74013 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.55E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.204E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.23 (KowWin est) Log Kaw used: -11.730 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.960 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8495 Biowin2 (Non-Linear Model) : 0.7689 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0160 (months ) Biowin4 (Primary Survey Model) : 3.1314 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0986 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8339 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): 8.84E-010 Pa (6.63E-012 mm Hg) Log Koa (Koawin est ): 14.960 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.39E+003 Octanol/air (Koa) model: 224 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 = 191.0334 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.672 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 : 9759 Log Koc: 3.989 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 = 1.790 (BCF = 61.65) log Kow used: 3.23 (estimated) Volatilization from Water: Henry LC: 4.55E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.598E+010 hours (1.082E+009 days) Half-Life from Model Lake : 2.834E+011 hours (1.181E+010 days) Removal In Wastewater Treatment: Total removal: 8.20 percent Total biodegradation: 0.14 percent Total sludge adsorption: 8.05 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 0.0228 1.34 1000 Water 12.9 1.44e+003 1000 Soil 86.5 2.88e+003 1000 Sediment 0.564 1.3e+004 0 Persistence Time: 1.92e+003 hr
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