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2-(3,4-Dimethoxyphenyl)-2-oxoethyl 5-(1-azepanylsulfonyl)-2-methoxybenzoate
COc1ccc(cc1C(=O)OCC(=O)c2ccc(c(c2)OC)OC)S(=O)(=O)N3CCCCCC3
InChI=1S/C24H29NO8S/c1-30-21-11-9-18(34(28,29)25-12-6-4-5-7-13-25)15-19(21)24(27)33-16-20(26)17-8-10-22(31-2)23(14-17)32-3/h8-11,14-15H,4-7,12-13,16H2,1-3H3
QHZXQDKXIOUEEZ-UHFFFAOYSA-N
CSID:11835761, http://www.chemspider.com/Chemical-Structure.11835761.html (accessed 04:47, Jul 6, 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) = 3.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 600.24 (Adapted Stein & Brown method) Melting Pt (deg C): 259.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.99E-013 (Modified Grain method) Subcooled liquid VP: 7.27E-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): 0.417 log Kow used: 3.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8151 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.51E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.087E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.85 (KowWin est) Log Kaw used: -12.843 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.693 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0903 Biowin2 (Non-Linear Model) : 0.9983 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0563 (months ) Biowin4 (Primary Survey Model) : 3.5766 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5152 Biowin6 (MITI Non-Linear Model): 0.1431 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3553 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): 9.69E-009 Pa (7.27E-011 mm Hg) Log Koa (Koawin est ): 16.693 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 309 Octanol/air (Koa) model: 1.21E+004 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 = 49.0727 E-12 cm3/molecule-sec Half-Life = 0.218 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.616 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 : 2.017E+004 Log Koc: 4.305 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.350E+000 L/mol-sec Kb Half-Life at pH 8: 1.091 days Kb Half-Life at pH 7: 10.914 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.425 (BCF = 26.63) log Kow used: 3.85 (estimated) Volatilization from Water: Henry LC: 3.51E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.698E+011 hours (1.541E+010 days) Half-Life from Model Lake : 4.034E+012 hours (1.681E+011 days) Removal In Wastewater Treatment: Total removal: 23.72 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.45 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 0.000358 5.23 1000 Water 8.69 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 1.8 1.3e+004 0 Persistence Time: 2.89e+003 hr
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