ChemSpider 2D Image | Methyl N-{[2-(trifluoromethyl)phenyl]carbamoyl}-D-leucinate | C15H19F3N2O3

Methyl N-{[2-(trifluoromethyl)phenyl]carbamoyl}-D-leucinate

  • Molecular FormulaC15H19F3N2O3
  • Average mass332.318 Da
  • Monoisotopic mass332.134766 Da
  • ChemSpider ID5956716

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

D-Leucine, N-[[[2-(trifluoromethyl)phenyl]amino]carbonyl]-, methyl ester [ACD/Index Name]
Methyl N-{[2-(trifluoromethyl)phenyl]carbamoyl}-D-leucinate [ACD/IUPAC Name]
Methyl-N-{[2-(trifluormethyl)phenyl]carbamoyl}-D-leucinat [German] [ACD/IUPAC Name]
N-{[2-(Trifluorométhyl)phényl]carbamoyl}-D-leucinate de méthyle [French] [ACD/IUPAC Name]
(R)-methyl 4-methyl-2-(3-(2-(trifluoromethyl)phenyl)ureido)pentanoate
1173682-15-9 [RN]
4-Methyl-2-[3-(2-trifluoromethyl-phenyl)-ureido]-pentanoic acid methyl ester
methyl (2R)-4-methyl-2-[[2-(trifluoromethyl)phenyl]carbamoylamino]pentanoate

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

ZINC05345781 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 371.3±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.8±3.0 kJ/mol
    Flash Point: 178.4±27.9 °C
    Index of Refraction: 1.498
    Molar Refractivity: 78.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.16
    ACD/LogD (pH 5.5): 3.46
    ACD/BCF (pH 5.5): 251.07
    ACD/KOC (pH 5.5): 1817.08
    ACD/LogD (pH 7.4): 3.46
    ACD/BCF (pH 7.4): 250.94
    ACD/KOC (pH 7.4): 1816.16
    Polar Surface Area: 67 Å2
    Polarizability: 31.2±0.5 10-24cm3
    Surface Tension: 35.5±3.0 dyne/cm
    Molar Volume: 268.1±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.77E-007  (Modified Grain method)
    Subcooled liquid VP: 1.36E-005 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):  3.075
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4481 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.67E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.247E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -7.635  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2431
   Biowin2 (Non-Linear Model)     :   0.0356
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0920  (months      )
   Biowin4 (Primary Survey Model) :   3.3228  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1015
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0818
 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):  0.00181 Pa (1.36E-005 mm Hg)
  Log Koa (Koawin est  ): 11.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00165 
       Octanol/air (Koa) model:  0.104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0564 
       Mackay model           :  0.117 
       Octanol/air (Koa) model:  0.892 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.9586 E-12 cm3/molecule-sec
      Half-Life =     0.670 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.043 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0866 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1418
      Log Koc:  3.152 

 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 = 2.375 (BCF = 237.1)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  5.67E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.882E+006  hours   (7.843E+004 days)
    Half-Life from Model Lake : 2.054E+007  hours   (8.557E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       0.00281         16.1         1000       
   Water     8.54            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  2.5             1.3e+004     0          
     Persistence Time: 2.91e+003 hr

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