Try beta.chemspider
5-(4-Ethoxyphenyl)-2-phenyl-3-(2-thienyl)dihydro-2H-pyrrolo[3,4-d][1,2]oxazole-4,6(3H,5H)-dione
CCOc1ccc(cc1)N2C(=O)C3C(N(OC3C2=O)c4ccccc4)c5cccs5
InChI=1S/C23H20N2O4S/c1-2-28-17-12-10-15(11-13-17)24-22(26)19-20(18-9-6-14-30-18)25(29-21(19)23(24)27)16-7-4-3-5-8-16/h3-14,19-21H,2H2,1H3
ZPZGLGQNLNPWBX-UHFFFAOYSA-N
CSID:2142641, http://www.chemspider.com/Chemical-Structure.2142641.html (accessed 16:46, May 23, 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) = 3.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 630.03 (Adapted Stein & Brown method) Melting Pt (deg C): 273.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.22E-014 (Modified Grain method) Subcooled liquid VP: 1.2E-011 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): 4.6 log Kow used: 3.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.020322 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.76E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.670E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.16 (KowWin est) Log Kaw used: -10.711 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.871 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8074 Biowin2 (Non-Linear Model) : 0.7475 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2338 (months ) Biowin4 (Primary Survey Model) : 3.3231 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1800 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1455 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): 1.6E-009 Pa (1.2E-011 mm Hg) Log Koa (Koawin est ): 13.871 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.87E+003 Octanol/air (Koa) model: 18.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 100.7588 E-12 cm3/molecule-sec Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.274 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 : 1.842E+005 Log Koc: 5.265 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 = 1.731 (BCF = 53.78) log Kow used: 3.16 (estimated) Volatilization from Water: Henry LC: 4.76E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.522E+009 hours (1.051E+008 days) Half-Life from Model Lake : 2.752E+010 hours (1.146E+009 days) Removal In Wastewater Treatment: Total removal: 7.30 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.17 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 0.0541 2.55 1000 Water 13.9 1.44e+003 1000 Soil 85.5 2.88e+003 1000 Sediment 0.513 1.3e+004 0 Persistence Time: 1.77e+003 hr
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