Try beta.chemspider
- 2 of 2 defined stereocentres
(3aR,6aS)-5-(3-Nitrophenyl)-3-(3-pyridinyl)-3aH-pyrrolo[3,4-d][1,2]oxazole-4,6(5H,6aH)-dione
[O-][N+](=O)c4cccc(N2C(=O)[C@H]3O\N=C(\c1cccnc1)[C@H]3C2=O)c4
InChI=1S/C16H10N4O5/c21-15-12-13(9-3-2-6-17-8-9)18-25-14(12)16(22)19(15)10-4-1-5-11(7-10)20(23)24/h1-8,12,14H/t12-,14+/m1/s1
NWCFZYPDLOEEQX-OCCSQVGLSA-N
CSID:6051580, http://www.chemspider.com/Chemical-Structure.6051580.html (accessed 18:48, May 13, 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) = -0.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 575.38 (Adapted Stein & Brown method) Melting Pt (deg C): 247.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-012 (Modified Grain method) Subcooled liquid VP: 3.22E-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): 286 log Kow used: -0.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 57.996 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 : 3.27E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.914E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.34 (KowWin est) Log Kaw used: -12.874 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.534 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1269 Biowin2 (Non-Linear Model) : 0.0026 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0679 (months ) Biowin4 (Primary Survey Model) : 3.2326 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4247 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5785 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): 4.29E-008 Pa (3.22E-010 mm Hg) Log Koa (Koawin est ): 12.534 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 69.9 Octanol/air (Koa) model: 0.839 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.985 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.1773 E-12 cm3/molecule-sec Half-Life = 2.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.791 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 : 1.03E+004 Log Koc: 4.013 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 = 0.500 (BCF = 3.162) log Kow used: -0.34 (estimated) Volatilization from Water: Henry LC: 3.27E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.293E+011 hours (1.372E+010 days) Half-Life from Model Lake : 3.592E+012 hours (1.497E+011 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.000174 49.6 1000 Water 49.2 1.44e+003 1000 Soil 50.7 2.88e+003 1000 Sediment 0.096 1.3e+004 0 Persistence Time: 1.18e+003 hr
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