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2-Amino-2-phenylbutyl 3,4,5-trimethoxybenzoate
CCC(COC(=O)c1cc(c(c(c1)OC)OC)OC)(c2ccccc2)N
InChI=1S/C20H25NO5/c1-5-20(21,15-9-7-6-8-10-15)13-26-19(22)14-11-16(23-2)18(25-4)17(12-14)24-3/h6-12H,5,13,21H2,1-4H3
CSWLMBOWWYYFHA-UHFFFAOYSA-N
CSID:4932297, http://www.chemspider.com/Chemical-Structure.4932297.html (accessed 18:54, May 21, 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) = 2.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 444.97 (Adapted Stein & Brown method) Melting Pt (deg C): 182.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5E-008 (Modified Grain method) Subcooled liquid VP: 6.55E-007 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): 171.3 log Kow used: 2.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.957 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Benzyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.40E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.141E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.94 (KowWin est) Log Kaw used: -11.242 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.182 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2443 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2051 (months ) Biowin4 (Primary Survey Model) : 3.6842 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8312 Biowin6 (MITI Non-Linear Model): 0.6120 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6689 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): 8.73E-005 Pa (6.55E-007 mm Hg) Log Koa (Koawin est ): 14.182 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0344 Octanol/air (Koa) model: 37.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.554 Mackay model : 0.733 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.3027 E-12 cm3/molecule-sec Half-Life = 0.138 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.660 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.643 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.484E+004 Log Koc: 4.542 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.183E-002 L/mol-sec Kb Half-Life at pH 8: 191.771 days Kb Half-Life at pH 7: 5.250 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.562 (BCF = 36.51) log Kow used: 2.94 (estimated) Volatilization from Water: Henry LC: 1.4E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.929E+009 hours (3.304E+008 days) Half-Life from Model Lake : 8.649E+010 hours (3.604E+009 days) Removal In Wastewater Treatment: Total removal: 5.21 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.09 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 1.92e-006 3.32 1000 Water 11 1.44e+003 1000 Soil 88.7 2.88e+003 1000 Sediment 0.24 1.3e+004 0 Persistence Time: 2.65e+003 hr
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