ChemSpider 2D Image | N-{4-[Bis(2-chloroethyl)amino]benzoyl}-L-glutamic acid | C16H20Cl2N2O5

N-{4-[Bis(2-chloroethyl)amino]benzoyl}-L-glutamic acid

  • Molecular FormulaC16H20Cl2N2O5
  • Average mass391.246 Da
  • Monoisotopic mass390.074921 Da
  • ChemSpider ID133152

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

Acide N-{4-[bis(2-chloroéthyl)amino]benzoyl}-L-glutamique [French] [ACD/IUPAC Name]
L-Glutamic acid, N-[4-[bis(2-chloroethyl)amino]benzoyl]- [ACD/Index Name]
N-{4-[Bis(2-chlorethyl)amino]benzoyl}-L-glutaminsäure [German] [ACD/IUPAC Name]
N-{4-[Bis(2-chloroethyl)amino]benzoyl}-L-glutamic acid [ACD/IUPAC Name]
(S)-2-{4-[Bis-(2-chloro-ethyl)-amino]-benzoylamino}-pentanedioic acid
3086-06-4 [RN]
4-N-Bis(2-chloroethyl)aminobenzoylglutamic acid
Cab-glutamic acid
L-Glutamic acid, N-(4-(bis(2-chloroethyl)amino)benzoyl)-

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

Density: 1.4±0.1 g/cm3
Boiling Point: 652.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.0±3.0 kJ/mol
Flash Point: 348.3±31.5 °C
Index of Refraction: 1.594
Molar Refractivity: 94.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 0.89
ACD/LogD (pH 5.5): -2.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 107 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 60.6±3.0 dyne/cm
Molar Volume: 279.2±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-013  (Modified Grain method)
    Subcooled liquid VP: 4.88E-011 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):  121.9
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1173.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.29E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.152E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -17.871  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.571
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4888
   Biowin2 (Non-Linear Model)     :   0.0110
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4084  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7706  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2332
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8540
 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):  6.51E-009 Pa (4.88E-011 mm Hg)
  Log Koa (Koawin est  ): 19.571
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  461 
       Octanol/air (Koa) model:  9.14E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.8774 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.818 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  693.8
      Log Koc:  2.841 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  3.29E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.52E+016  hours   (1.467E+015 days)
    Half-Life from Model Lake :  3.84E+017  hours   (1.6E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       1.16e-008       1.64         1000       
   Water     28.9            900          1000       
   Soil      71              1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.27e+003 hr

Click to predict properties on the Chemicalize site


Advertisement