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- 3 of 3 defined stereocentres
(3S,3aR,6aS)-5-(4-Methylphenyl)-3-(4-nitrophenyl)-2-phenyldihydro-2H-pyrrolo[3,4-d][1,2]oxazole-4,6(3H,5H)-dione
Cc1ccc(cc1)N2C(=O)[C@@H]3[C@H](N(O[C@@H]3C2=O)c4ccccc4)c5ccc(cc5)[N+](=O)[O-]
InChI=1S/C24H19N3O5/c1-15-7-11-17(12-8-15)25-23(28)20-21(16-9-13-19(14-10-16)27(30)31)26(32-22(20)24(25)29)18-5-3-2-4-6-18/h2-14,20-22H,1H3/t20-,21-,22+/m1/s1
XFLYLUWAQGFVEE-VSKRKVRLSA-N
CSID:1148835, http://www.chemspider.com/Chemical-Structure.1148835.html (accessed 00:14, Jul 7, 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) = 3.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 656.33 (Adapted Stein & Brown method) Melting Pt (deg C): 285.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.15E-015 (Modified Grain method) Subcooled liquid VP: 2.43E-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): 1.738 log Kow used: 3.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0072966 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.86E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.024E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.13 (KowWin est) Log Kaw used: -11.702 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.832 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4208 Biowin2 (Non-Linear Model) : 0.0384 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0277 (months ) Biowin4 (Primary Survey Model) : 3.0561 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5896 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6602 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): 3.24E-010 Pa (2.43E-012 mm Hg) Log Koa (Koawin est ): 14.832 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.26E+003 Octanol/air (Koa) model: 167 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 = 76.6616 E-12 cm3/molecule-sec Half-Life = 0.140 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.674 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 : 4.834E+005 Log Koc: 5.684 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 = 1.710 (BCF = 51.25) log Kow used: 3.13 (estimated) Volatilization from Water: Henry LC: 4.86E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.496E+010 hours (1.04E+009 days) Half-Life from Model Lake : 2.723E+011 hours (1.135E+010 days) Removal In Wastewater Treatment: Total removal: 6.96 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.83 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 0.0558 3.35 1000 Water 13.2 1.44e+003 1000 Soil 86.3 2.88e+003 1000 Sediment 0.453 1.3e+004 0 Persistence Time: 1.9e+003 hr
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