Try beta.chemspider
Tetrahydro-2-furanylmethyl 6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
Cc1c2c([nH]c1C(=O)OCC3CCCO3)CC(CC2=O)c4ccc(cc4)N(C)C
InChI=1S/C23H28N2O4/c1-14-21-19(24-22(14)23(27)29-13-18-5-4-10-28-18)11-16(12-20(21)26)15-6-8-17(9-7-15)25(2)3/h6-9,16,18,24H,4-5,10-13H2,1-3H3
BTLSBZYBQKGMHX-UHFFFAOYSA-N
CSID:2413855, http://www.chemspider.com/Chemical-Structure.2413855.html (accessed 07:18, May 15, 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): 490.57 (Adapted Stein & Brown method) Melting Pt (deg C): 208.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.42E-010 (Modified Grain method) Subcooled liquid VP: 4.75E-008 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): 2.279 log Kow used: 3.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.9657 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.73E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.241E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.69 (KowWin est) Log Kaw used: -15.150 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.840 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2965 Biowin2 (Non-Linear Model) : 0.0295 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0275 (months ) Biowin4 (Primary Survey Model) : 3.0476 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0612 Biowin6 (MITI Non-Linear Model): 0.0124 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1320 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): 6.33E-006 Pa (4.75E-008 mm Hg) Log Koa (Koawin est ): 18.840 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.474 Octanol/air (Koa) model: 1.7E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.945 Mackay model : 0.974 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 235.2414 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.546 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1305 Log Koc: 3.116 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.224E-002 L/mol-sec Kb Half-Life at pH 8: 97.540 days Kb Half-Life at pH 7: 2.670 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.140 (BCF = 138.1) log Kow used: 3.69 (estimated) Volatilization from Water: Henry LC: 1.73E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.739E+013 hours (2.808E+012 days) Half-Life from Model Lake : 7.351E+014 hours (3.063E+013 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 2.19e-009 1.09 1000 Water 8.89 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.24 1.3e+004 0 Persistence Time: 2.87e+003 hr
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