Try beta.chemspider
- 2 of 2 defined stereocentres
(1S,2R)-2-[(Mesitylmethyl)(2-methylbenzyl)amino]-1-phenylpropyl butyrate
O=C(O[C@@H](c1ccccc1)[C@H](N(Cc2ccccc2C)Cc3c(cc(cc3C)C)C)C)CCC
InChI=1S/C31H39NO2/c1-7-13-30(33)34-31(27-15-9-8-10-16-27)26(6)32(20-28-17-12-11-14-23(28)3)21-29-24(4)18-22(2)19-25(29)5/h8-12,14-19,26,31H,7,13,20-21H2,1-6H3/t26-,31-/m1/s1
VYZHMRBASYHXRK-MXBOTTGLSA-N
CSID:8727208, http://www.chemspider.com/Chemical-Structure.8727208.html (accessed 22:58, May 14, 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) = 8.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.10 (Adapted Stein & Brown method) Melting Pt (deg C): 224.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.67E-011 (Modified Grain method) Subcooled liquid VP: 5E-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): 0.0004956 log Kow used: 8.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.9648e-005 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 : 2.11E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.459E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.71 (KowWin est) Log Kaw used: -8.064 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.774 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8454 Biowin2 (Non-Linear Model) : 0.9223 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7958 (months ) Biowin4 (Primary Survey Model) : 2.8592 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2064 Biowin6 (MITI Non-Linear Model): 0.0033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6402 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): 6.67E-007 Pa (5E-009 mm Hg) Log Koa (Koawin est ): 16.774 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.5 Octanol/air (Koa) model: 1.46E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 164.8579 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.779 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.038E+007 Log Koc: 7.606 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.196E-002 L/mol-sec Kb Half-Life at pH 8: 251.005 days Kb Half-Life at pH 7: 6.872 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.468 (BCF = 294) log Kow used: 8.71 (estimated) Volatilization from Water: Henry LC: 2.11E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.936E+006 hours (2.473E+005 days) Half-Life from Model Lake : 6.476E+007 hours (2.698E+006 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0129 1.56 1000 Water 1.35 1.44e+003 1000 Soil 31.9 2.88e+003 1000 Sediment 66.8 1.3e+004 0 Persistence Time: 4.89e+003 hr
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