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3-[4-(Dimethylamino)phenyl]-5-(4-fluorophenyl)-2-(2-methylphenyl)dihydro-2H-pyrrolo[3,4-d][1,2]oxazole-4,6(3H,5H)-dione
Cc1ccccc1N2C(C3C(O2)C(=O)N(C3=O)c4ccc(cc4)F)c5ccc(cc5)N(C)C
InChI=1S/C26H24FN3O3/c1-16-6-4-5-7-21(16)30-23(17-8-12-19(13-9-17)28(2)3)22-24(33-30)26(32)29(25(22)31)20-14-10-18(27)11-15-20/h4-15,22-24H,1-3H3
OWNXZFIABYXDMT-UHFFFAOYSA-N
CSID:4273903, http://www.chemspider.com/Chemical-Structure.4273903.html (accessed 15:16, 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) = 3.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 632.46 (Adapted Stein & Brown method) Melting Pt (deg C): 274.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.85E-014 (Modified Grain method) Subcooled liquid VP: 1.04E-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): 1.123 log Kow used: 3.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.002327 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.29E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.657E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.69 (KowWin est) Log Kaw used: -11.029 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.719 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4251 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4781 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8619 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5246 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8029 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): 1.39E-009 Pa (1.04E-011 mm Hg) Log Koa (Koawin est ): 14.719 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.16E+003 Octanol/air (Koa) model: 129 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 = 250.9757 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.511 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 : 1.932E+006 Log Koc: 6.286 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 = 2.141 (BCF = 138.4) log Kow used: 3.69 (estimated) Volatilization from Water: Henry LC: 2.29E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.396E+009 hours (2.248E+008 days) Half-Life from Model Lake : 5.887E+010 hours (2.453E+009 days) Removal In Wastewater Treatment: Total removal: 18.13 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.90 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 0.00909 1.02 1000 Water 6.58 4.32e+003 1000 Soil 92.2 8.64e+003 1000 Sediment 1.22 3.89e+004 0 Persistence Time: 4.69e+003 hr
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