ChemSpider 2D Image | Diethyl N-(4-methylaminobenzoyl)-L-glutamate | C17H24N2O5

Diethyl N-(4-methylaminobenzoyl)-L-glutamate

  • Molecular FormulaC17H24N2O5
  • Average mass336.383 Da
  • Monoisotopic mass336.168518 Da
  • ChemSpider ID67946

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1,5-DIETHYL (2S)-2-{[4-(METHYLAMINO)PHENYL]FORMAMIDO}PENTANEDIOATE
1,5-Diethyl N-[4-(methylamino)benzoyl]-L-glutamate
219-161-5 [EINECS]
2378-95-2 [RN]
Diethyl N-(4-methylaminobenzoyl)-L-glutamate
Diethyl N-[4-(methylamino)benzoyl]-L-glutamate [ACD/IUPAC Name]
Diethyl-N-[4-(methylamino)benzoyl]-L-glutamat [German] [ACD/IUPAC Name]
Glutamic acid, N-[p-(methylamino)benzoyl]-, diethyl ester, L-
L-Glutamic acid, N-[4- (methylamino)benzoyl]-, diethyl ester
L-Glutamic acid, N-[4-(methylamino)benzoyl]-, diethyl ester [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 121189 [DBID]
ZINC01557549 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 518.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.1±3.0 kJ/mol
    Flash Point: 267.2±30.1 °C
    Index of Refraction: 1.536
    Molar Refractivity: 90.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 2.48
    ACD/LogD (pH 5.5): 2.20
    ACD/BCF (pH 5.5): 27.51
    ACD/KOC (pH 5.5): 373.15
    ACD/LogD (pH 7.4): 2.20
    ACD/BCF (pH 7.4): 27.52
    ACD/KOC (pH 7.4): 373.37
    Polar Surface Area: 94 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 44.3±3.0 dyne/cm
    Molar Volume: 288.6±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.46E-009  (Modified Grain method)
    Subcooled liquid VP: 2.67E-007 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):  214.4
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3018.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.540E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -13.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.075
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9122
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5471  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9174  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5489
   Biowin6 (MITI Non-Linear Model):   0.3830
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3482
 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):  3.56E-005 Pa (2.67E-007 mm Hg)
  Log Koa (Koawin est  ): 15.075
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0843 
       Octanol/air (Koa) model:  292 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.753 
       Mackay model           :  0.871 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.7768 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.387 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.812 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  79.56
      Log Koc:  1.901 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.441E-002  L/mol-sec
  Kb Half-Life at pH 8:     124.550  days   
  Kb Half-Life at pH 7:       3.410  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.691 (BCF = 4.908)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.074E+011  hours   (3.364E+010 days)
    Half-Life from Model Lake : 8.808E+012  hours   (3.67E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       6.81e-008       4.77         1000       
   Water     26.7            900          1000       
   Soil      73.2            1.8e+003     1000       
   Sediment  0.0845          8.1e+003     0          
     Persistence Time: 1.33e+003 hr

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