ChemSpider 2D Image | Dimethyl N-benzoylglutamate | C14H17NO5

Dimethyl N-benzoylglutamate

  • Molecular FormulaC14H17NO5
  • Average mass279.289 Da
  • Monoisotopic mass279.110687 Da
  • ChemSpider ID5397417

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

Dimethyl N-benzoylglutamate [ACD/IUPAC Name]
Dimethyl-N-benzoylglutamat [German] [ACD/IUPAC Name]
Glutamic acid, N-benzoyl-, dimethyl ester [ACD/Index Name]
N-Benzoylglutamate de diméthyle [French] [ACD/IUPAC Name]
(S)-dimethyl 2-benzamidopentanedioate
(s)-dimethyl2-benzamidopentanedioate
(S)-dimethyl-2-benzamidopentanedioate
1,5-DIMETHYL (2S)-2-(PHENYLFORMAMIDO)PENTANEDIOATE
86555-46-6 [RN]
dimethyl (2S)-2-benzamidopentanedioate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC03112200 [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: 463.5±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.5±3.0 kJ/mol
    Flash Point: 234.1±25.9 °C
    Index of Refraction: 1.515
    Molar Refractivity: 71.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.61
    ACD/LogD (pH 5.5): 1.46
    ACD/BCF (pH 5.5): 7.56
    ACD/KOC (pH 5.5): 148.11
    ACD/LogD (pH 7.4): 1.46
    ACD/BCF (pH 7.4): 7.56
    ACD/KOC (pH 7.4): 148.11
    Polar Surface Area: 82 Å2
    Polarizability: 28.2±0.5 10-24cm3
    Surface Tension: 43.3±3.0 dyne/cm
    Molar Volume: 236.2±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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.76E-007  (Modified Grain method)
    Subcooled liquid VP: 6.59E-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):  1546
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5290.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.69E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.132E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -10.402  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.592
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3012
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8302  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1130  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7854
   Biowin6 (MITI Non-Linear Model):   0.8375
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0799
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000879 Pa (6.59E-006 mm Hg)
  Log Koa (Koawin est  ): 11.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00341 
       Octanol/air (Koa) model:  0.0959 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.11 
       Mackay model           :  0.215 
       Octanol/air (Koa) model:  0.885 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.5147 E-12 cm3/molecule-sec
      Half-Life =     0.855 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.256 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.162 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  59.53
      Log Koc:  1.775 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.819E-002  L/mol-sec
  Kb Half-Life at pH 8:     117.637  days   
  Kb Half-Life at pH 7:       3.221  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.219 (BCF = 1.657)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  9.69E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.01E+009  hours   (4.207E+007 days)
    Half-Life from Model Lake : 1.102E+010  hours   (4.59E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       2.43e-005       20.5         1000       
   Water     32.8            360          1000       
   Soil      67.1            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 623 hr

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