ChemSpider 2D Image | Methyl N-(3,3-diphenylpropanoyl)leucinate | C22H27NO3

Methyl N-(3,3-diphenylpropanoyl)leucinate

  • Molecular FormulaC22H27NO3
  • Average mass353.455 Da
  • Monoisotopic mass353.199097 Da
  • ChemSpider ID2188106

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Leucine, N-(1-oxo-3,3-diphenylpropyl)-, methyl ester [ACD/Index Name]
Methyl N-(3,3-diphenylpropanoyl)leucinate [ACD/IUPAC Name]
Methyl-N-(3,3-diphenylpropanoyl)leucinat [German] [ACD/IUPAC Name]
N-(3,3-Diphénylpropanoyl)leucinate de méthyle [French] [ACD/IUPAC Name]
methyl 2-(3,3-diphenylpropanamido)-4-methylpentanoate
methyl 2-(3,3-diphenylpropanoylamino)-4-methylpentanoate
methyl2-[(3,3-diphenylpropanoyl)amino]-4-methylpentanoate
MFCD03348148

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/41152185 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 511.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.2±3.0 kJ/mol
Flash Point: 263.1±28.7 °C
Index of Refraction: 1.537
Molar Refractivity: 102.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 4.19
ACD/BCF (pH 5.5): 897.17
ACD/KOC (pH 5.5): 4521.35
ACD/LogD (pH 7.4): 4.19
ACD/BCF (pH 7.4): 897.17
ACD/KOC (pH 7.4): 4521.35
Polar Surface Area: 55 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 328.3±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.24E-010  (Modified Grain method)
    Subcooled liquid VP: 5.48E-008 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):  0.8828
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6012 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.13E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.814E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -8.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.373
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2745
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4732  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7134  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2021
   Biowin6 (MITI Non-Linear Model):   0.1030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6777
 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):  7.31E-006 Pa (5.48E-008 mm Hg)
  Log Koa (Koawin est  ): 13.373
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.411 
       Octanol/air (Koa) model:  5.79 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.937 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.5638 E-12 cm3/molecule-sec
      Half-Life =     0.350 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.199 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.07E+005
      Log Koc:  5.029 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.440E-005  L/mol-sec
  Kb Half-Life at pH 8:     638.399  years  
  Kb Half-Life at pH 7:    6383.988  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.749 (BCF = 561)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.13E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.517E+007  hours   (1.465E+006 days)
    Half-Life from Model Lake : 3.836E+008  hours   (1.599E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       0.00477         8.4          1000       
   Water     10.1            900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  7.27            8.1e+003     0          
     Persistence Time: 1.96e+003 hr

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