Try beta.chemspider
4-[Benzyl(2-phenylethyl)amino]butyl 3,4,5-trimethoxybenzoate
COc1cc(cc(c1OC)OC)C(=O)OCCCCN(CCc2ccccc2)Cc3ccccc3
InChI=1S/C29H35NO5/c1-32-26-20-25(21-27(33-2)28(26)34-3)29(31)35-19-11-10-17-30(22-24-14-8-5-9-15-24)18-16-23-12-6-4-7-13-23/h4-9,12-15,20-21H,10-11,16-19,22H2,1-3H3
IDMKVMLCRWQDHW-UHFFFAOYSA-N
CSID:2313099, http://www.chemspider.com/Chemical-Structure.2313099.html (accessed 09:10, Jun 5, 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) = 5.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 556.04 (Adapted Stein & Brown method) Melting Pt (deg C): 238.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.99E-012 (Modified Grain method) Subcooled liquid VP: 1.02E-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): 0.1368 log Kow used: 5.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0015634 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 : 7.21E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.292E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.70 (KowWin est) Log Kaw used: -11.531 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.231 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1957 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8239 (months ) Biowin4 (Primary Survey Model) : 3.2722 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3714 Biowin6 (MITI Non-Linear Model): 0.0920 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4796 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): 1.36E-007 Pa (1.02E-009 mm Hg) Log Koa (Koawin est ): 17.231 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 22.1 Octanol/air (Koa) model: 4.18E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 160.4101 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.800 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.87E+006 Log Koc: 6.769 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 = 3.691 (BCF = 4910) log Kow used: 5.70 (estimated) Volatilization from Water: Henry LC: 7.21E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.775E+010 hours (7.394E+008 days) Half-Life from Model Lake : 1.936E+011 hours (8.067E+009 days) Removal In Wastewater Treatment: Total removal: 90.34 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.58 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 0.000288 1.6 1000 Water 3.3 1.44e+003 1000 Soil 56 2.88e+003 1000 Sediment 40.7 1.3e+004 0 Persistence Time: 4.66e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight