Try beta.chemspider
- 1 of 1 defined stereocentres
(6aS)-3-(4-Fluorophenyl)-5-[2-(trifluoromethyl)phenyl]-2H-pyrrolo[3,4-d][1,2]oxazole-4,6(5H,6aH)-dione
c1ccc(c(c1)C(F)(F)F)N2C(=O)[C@@H]3C(=C(NO3)c4ccc(cc4)F)C2=O
InChI=1S/C18H10F4N2O3/c19-10-7-5-9(6-8-10)14-13-15(27-23-14)17(26)24(16(13)25)12-4-2-1-3-11(12)18(20,21)22/h1-8,15,23H/t15-/m0/s1
VYDHVLWHXIIMIE-HNNXBMFYSA-N
CSID:1540923, http://www.chemspider.com/Chemical-Structure.1540923.html (accessed 03:51, May 29, 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) = 1.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 528.64 (Adapted Stein & Brown method) Melting Pt (deg C): 225.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.59E-011 (Modified Grain method) Subcooled liquid VP: 5.14E-009 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): 322.5 log Kow used: 1.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.862 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.541E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.30 (KowWin est) Log Kaw used: -9.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.609 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7630 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4433 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0410 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2656 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1121 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): 6.85E-007 Pa (5.14E-009 mm Hg) Log Koa (Koawin est ): 10.609 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.38 Octanol/air (Koa) model: 0.00998 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 0.444 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.9993 E-12 cm3/molecule-sec Half-Life = 0.382 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.584 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.919E+004 Log Koc: 4.899 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 = 0.302 (BCF = 2.005) log Kow used: 1.30 (estimated) Volatilization from Water: Henry LC: 1.2E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.489E+007 hours (3.954E+006 days) Half-Life from Model Lake : 1.035E+009 hours (4.313E+007 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 0.0166 1.65 1000 Water 43.5 4.32e+003 1000 Soil 56.4 8.64e+003 1000 Sediment 0.103 3.89e+004 0 Persistence Time: 1.61e+003 hr
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