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2-Oxo-2-(3-pentanylamino)ethyl 4-[(4-acetyl-2-methoxybenzyl)oxy]-3-methoxybenzoate
CCC(CC)NC(=O)COC(=O)c1ccc(c(c1)OC)OCc2ccc(cc2OC)C(=O)C
InChI=1S/C25H31NO7/c1-6-20(7-2)26-24(28)15-33-25(29)18-10-11-21(23(13-18)31-5)32-14-19-9-8-17(16(3)27)12-22(19)30-4/h8-13,20H,6-7,14-15H2,1-5H3,(H,26,28)
VNHPNWSFDCNNAN-UHFFFAOYSA-N
CSID:3613959, http://www.chemspider.com/Chemical-Structure.3613959.html (accessed 04:01, Jul 4, 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) = 3.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 595.72 (Adapted Stein & Brown method) Melting Pt (deg C): 257.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.77E-013 (Modified Grain method) Subcooled liquid VP: 9.54E-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): 0.7523 log Kow used: 3.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.6285 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.74E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.217E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.80 (KowWin est) Log Kaw used: -15.500 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.300 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3166 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0773 (months ) Biowin4 (Primary Survey Model) : 3.8312 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6180 Biowin6 (MITI Non-Linear Model): 0.3392 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4834 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): 1.27E-008 Pa (9.54E-011 mm Hg) Log Koa (Koawin est ): 19.300 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 236 Octanol/air (Koa) model: 4.9E+006 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 = 45.8011 E-12 cm3/molecule-sec Half-Life = 0.234 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.802 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 : 1.806E+004 Log Koc: 4.257 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.882E-002 L/mol-sec Kb Half-Life at pH 8: 1.167 years Kb Half-Life at pH 7: 11.671 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.390 (BCF = 24.53) log Kow used: 3.80 (estimated) Volatilization from Water: Henry LC: 7.74E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.618E+014 hours (6.742E+012 days) Half-Life from Model Lake : 1.765E+015 hours (7.355E+013 days) Removal In Wastewater Treatment: Total removal: 21.84 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.58 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 5.99e-007 5.6 1000 Water 8.74 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 1.6 1.3e+004 0 Persistence Time: 2.89e+003 hr
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