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4,4,6-Trimethyl-1,2-dioxo-1,2,5,6-tetrahydro-4H-pyrrolo[3,2,1-ij]quinolin-8-yl 2-methoxybenzoate
CC1CC(N2c3c1cc(cc3C(=O)C2=O)OC(=O)c4ccccc4OC)(C)C
InChI=1S/C22H21NO5/c1-12-11-22(2,3)23-18-15(12)9-13(10-16(18)19(24)20(23)25)28-21(26)14-7-5-6-8-17(14)27-4/h5-10,12H,11H2,1-4H3
JKTDRVCTSOXYKI-UHFFFAOYSA-N
CSID:2232337, http://www.chemspider.com/Chemical-Structure.2232337.html (accessed 23:27, Jun 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) = 3.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 526.99 (Adapted Stein & Brown method) Melting Pt (deg C): 225.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.05E-011 (Modified Grain method) Subcooled liquid VP: 5.66E-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): 3.278 log Kow used: 3.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.5246 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.63E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.168E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.63 (KowWin est) Log Kaw used: -11.405 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.035 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9539 Biowin2 (Non-Linear Model) : 0.9959 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1016 (months ) Biowin4 (Primary Survey Model) : 3.5899 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3775 Biowin6 (MITI Non-Linear Model): 0.1114 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8084 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): 7.55E-007 Pa (5.66E-009 mm Hg) Log Koa (Koawin est ): 15.035 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.98 Octanol/air (Koa) model: 266 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.7855 E-12 cm3/molecule-sec Half-Life = 0.415 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.978 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 257.5 Log Koc: 2.411 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.876E+000 L/mol-sec Kb Half-Life at pH 8: 4.276 days Kb Half-Life at pH 7: 42.764 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.093 (BCF = 123.8) log Kow used: 3.63 (estimated) Volatilization from Water: Henry LC: 9.63E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.184E+010 hours (4.934E+008 days) Half-Life from Model Lake : 1.292E+011 hours (5.383E+009 days) Removal In Wastewater Treatment: Total removal: 16.34 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.13 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 0.000107 9.96 1000 Water 8.98 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.07 1.3e+004 0 Persistence Time: 2.85e+003 hr
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