ChemSpider 2D Image | Methyl N-(4-tert-butylbenzoyl)leucinate | C18H27NO3

Methyl N-(4-tert-butylbenzoyl)leucinate

  • Molecular FormulaC18H27NO3
  • Average mass305.412 Da
  • Monoisotopic mass305.199097 Da
  • ChemSpider ID2189558

More details:

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

Leucine, N-[4-(1,1-dimethylethyl)benzoyl]-, methyl ester [ACD/Index Name]
Methyl N-(4-tert-butylbenzoyl)leucinate
Methyl N-[4-(2-methyl-2-propanyl)benzoyl]leucinate [ACD/IUPAC Name]
Methyl-N-[4-(2-methyl-2-propanyl)benzoyl]leucinat [German] [ACD/IUPAC Name]
N-[4-(2-Méthyl-2-propanyl)benzoyl]leucinate de méthyle [French] [ACD/IUPAC Name]
methyl 2-{[4-(tert-butyl)phenyl]carbonylamino}-4-methylpentanoate
methyl N-[(4-tert-butylphenyl)carbonyl]leucinate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 430.0±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.5±3.0 kJ/mol
Flash Point: 213.9±26.8 °C
Index of Refraction: 1.497
Molar Refractivity: 87.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.26
ACD/LogD (pH 5.5): 4.23
ACD/BCF (pH 5.5): 968.13
ACD/KOC (pH 5.5): 4774.55
ACD/LogD (pH 7.4): 4.23
ACD/BCF (pH 7.4): 968.13
ACD/KOC (pH 7.4): 4774.55
Polar Surface Area: 55 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 34.5±3.0 dyne/cm
Molar Volume: 299.7±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.73E-008  (Modified Grain method)
    Subcooled liquid VP: 2.34E-006 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):  1.733
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.444 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.024E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -7.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.591
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8025
   Biowin2 (Non-Linear Model)     :   0.9763
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3981  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6880  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3249
   Biowin6 (MITI Non-Linear Model):   0.1502
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0590
 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):  0.000312 Pa (2.34E-006 mm Hg)
  Log Koa (Koawin est  ): 11.591
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00962 
       Octanol/air (Koa) model:  0.0957 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.258 
       Mackay model           :  0.435 
       Octanol/air (Koa) model:  0.884 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.3021 E-12 cm3/molecule-sec
      Half-Life =     0.618 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.418 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.346 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2428
      Log Koc:  3.385 

 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 = 2.743 (BCF = 553.4)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.531E+005  hours   (2.305E+004 days)
    Half-Life from Model Lake : 6.034E+006  hours   (2.514E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       0.0174          14.8         1000       
   Water     10.3            900          1000       
   Soil      82.5            1.8e+003     1000       
   Sediment  7.19            8.1e+003     0          
     Persistence Time: 1.93e+003 hr


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