Try beta.chemspider
4-{[1-(4-Methoxyphenyl)-2-propanyl](propyl)amino}butyl 3,4,5-trimethoxybenzoate
CCCN(CCCCOC(=O)c1cc(c(c(c1)OC)OC)OC)C(C)Cc2ccc(cc2)OC
InChI=1S/C27H39NO6/c1-7-14-28(20(2)17-21-10-12-23(30-3)13-11-21)15-8-9-16-34-27(29)22-18-24(31-4)26(33-6)25(19-22)32-5/h10-13,18-20H,7-9,14-17H2,1-6H3
JMAPTGAZTKXNTM-UHFFFAOYSA-N
CSID:2313171, http://www.chemspider.com/Chemical-Structure.2313171.html (accessed 11:45, May 13, 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) = 5.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.36 (Adapted Stein & Brown method) Melting Pt (deg C): 223.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.25E-011 (Modified Grain method) Subcooled liquid VP: 7.01E-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): 0.2266 log Kow used: 5.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0081515 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.24E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.444E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.48 (KowWin est) Log Kaw used: -11.295 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.775 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0733 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7306 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3453 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5849 Biowin6 (MITI Non-Linear Model): 0.2574 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5366 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): 9.35E-007 Pa (7.01E-009 mm Hg) Log Koa (Koawin est ): 16.775 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.21 Octanol/air (Koa) model: 1.46E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 192.7371 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.666 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.569E+006 Log Koc: 6.410 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.073E-001 L/mol-sec Kb Half-Life at pH 8: 74.745 days Kb Half-Life at pH 7: 2.046 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.516 (BCF = 3283) log Kow used: 5.48 (estimated) Volatilization from Water: Henry LC: 1.24E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.028E+010 hours (4.281E+008 days) Half-Life from Model Lake : 1.121E+011 hours (4.671E+009 days) Removal In Wastewater Treatment: Total removal: 88.02 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.28 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 2.87e-005 1.33 1000 Water 2.01 4.32e+003 1000 Soil 71.3 8.64e+003 1000 Sediment 26.6 3.89e+004 0 Persistence Time: 1.1e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight