ChemSpider 2D Image | Methyl N-({4-[bis(2-chloroethyl)amino]phenyl}acetyl)-L-histidinate | C19H24Cl2N4O3

Methyl N-({4-[bis(2-chloroethyl)amino]phenyl}acetyl)-L-histidinate

  • Molecular FormulaC19H24Cl2N4O3
  • Average mass427.325 Da
  • Monoisotopic mass426.122559 Da
  • ChemSpider ID141163

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

L-Histidine, N-[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]-, methyl ester [ACD/Index Name]
Methyl N-({4-[bis(2-chloroethyl)amino]phenyl}acetyl)-L-histidinate [ACD/IUPAC Name]
Methyl-N-({4-[bis(2-chlorethyl)amino]phenyl}acetyl)-L-histidinat [German] [ACD/IUPAC Name]
N-(2-{4-[Bis(2-chloroéthyl)amino]phényl}acétyl)-L-histidinate de méthyle [French] [ACD/IUPAC Name]
2764-56-9 [RN]
2792-04-3 [RN]
Hisfen
Hisphen
Histidine, N-((p-(bis(2-chloroethyl)amino)phenyl)acetyl)-, methyl ester, dihydrochloride, L-
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL488246/
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 700.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.5±3.0 kJ/mol
Flash Point: 377.2±32.9 °C
Index of Refraction: 1.594
Molar Refractivity: 110.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 1.07
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 1.21
ACD/KOC (pH 5.5): 17.38
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 18.29
ACD/KOC (pH 7.4): 263.18
Polar Surface Area: 87 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 55.0±3.0 dyne/cm
Molar Volume: 324.1±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.41E-015  (Modified Grain method)
    Subcooled liquid VP: 3.21E-012 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):  6.757
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  248.51 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.670E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -14.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.909
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6097
   Biowin2 (Non-Linear Model)     :   0.2567
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5900  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0393  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0862
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6217
 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):  4.28E-010 Pa (3.21E-012 mm Hg)
  Log Koa (Koawin est  ): 17.909
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.01E+003 
       Octanol/air (Koa) model:  1.99E+005 
   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 = 217.7269 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.590 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    :  4001
      Log Koc:  3.602 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.628E-002  L/mol-sec
  Kb Half-Life at pH 8:     173.333  days   
  Kb Half-Life at pH 7:       4.746  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.541 (BCF = 34.79)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.94E+013  hours   (2.058E+012 days)
    Half-Life from Model Lake : 5.389E+014  hours   (2.245E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       3.04e-005       1.18         1000       
   Water     7.49            4.32e+003    1000       
   Soil      92.3            8.64e+003    1000       
   Sediment  0.168           3.89e+004    0          
     Persistence Time: 6.2e+003 hr

Click to predict properties on the Chemicalize site


Advertisement