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- 3 of 3 defined stereocentres
(3R,3aS,6aR)-3-(2-Furyl)-2-(2-methylphenyl)-5-phenyldihydro-2H-pyrrolo[3,4-d][1,2]oxazole-4,6(3H,5H)-dione
Cc1ccccc1N2[C@H]([C@H]3[C@@H](O2)C(=O)N(C3=O)c4ccccc4)c5ccco5
InChI=1S/C22H18N2O4/c1-14-8-5-6-11-16(14)24-19(17-12-7-13-27-17)18-20(28-24)22(26)23(21(18)25)15-9-3-2-4-10-15/h2-13,18-20H,1H3/t18-,19-,20+/m0/s1
JLKCCMDOJXCROF-SLFFLAALSA-N
CSID:855249, http://www.chemspider.com/Chemical-Structure.855249.html (accessed 22:04, 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) = 2.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 580.50 (Adapted Stein & Brown method) Melting Pt (deg C): 250.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.44E-013 (Modified Grain method) Subcooled liquid VP: 2.37E-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): 22.58 log Kow used: 2.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.17284 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.23E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.841E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.68 (KowWin est) Log Kaw used: -9.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.979 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7521 Biowin2 (Non-Linear Model) : 0.5171 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3190 (weeks-months) Biowin4 (Primary Survey Model) : 3.2439 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2465 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3507 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): 3.16E-008 Pa (2.37E-010 mm Hg) Log Koa (Koawin est ): 11.979 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 94.9 Octanol/air (Koa) model: 0.234 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.949 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 172.1684 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.746 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 : 2.32E+005 Log Koc: 5.366 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 = 1.365 (BCF = 23.16) log Kow used: 2.68 (estimated) Volatilization from Water: Henry LC: 1.23E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.21E+007 hours (3.838E+006 days) Half-Life from Model Lake : 1.005E+009 hours (4.187E+007 days) Removal In Wastewater Treatment: Total removal: 3.73 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.62 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 0.0585 1.49 1000 Water 20.2 900 1000 Soil 79.5 1.8e+003 1000 Sediment 0.233 8.1e+003 0 Persistence Time: 1.06e+003 hr
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