ChemSpider 2D Image | N,N-Bis(2-chloroethyl)-1,4-benzenediamine | C10H14Cl2N2

N,N-Bis(2-chloroethyl)-1,4-benzenediamine

  • Molecular FormulaC10H14Cl2N2
  • Average mass233.138 Da
  • Monoisotopic mass232.053406 Da
  • ChemSpider ID67505

More details:






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

1,4-Benzenediamine, N1,N1-bis(2-chloroethyl)- [ACD/Index Name]
N,N-Bis(2-chlorethyl)-1,4-benzoldiamin [German] [ACD/IUPAC Name]
N,N-Bis(2-chloroethyl)-1,4-benzenediamine [ACD/IUPAC Name]
N,N-Bis(2-chloroéthyl)-1,4-benzènediamine [French] [ACD/IUPAC Name]
2067-58-5 [RN]
945-68-6 [RN]
Lymphochin
N-(p-Amino-phenyl)-2,2'-dichlorodiethylamine
N-(p-Amino-phenyl)-nitrogen mustard
N,N-bis(2-chloroethyl)benzene-1,4-diamine
More...

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

BRN 1641056 [DBID]
NSC44303 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 365.8±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.2±3.0 kJ/mol
Flash Point: 175.0±25.1 °C
Index of Refraction: 1.604
Molar Refractivity: 63.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.32
ACD/LogD (pH 5.5): 1.29
ACD/BCF (pH 5.5): 4.26
ACD/KOC (pH 5.5): 70.29
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 13.40
ACD/KOC (pH 7.4): 221.33
Polar Surface Area: 29 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 185.5±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) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00014 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):  132.8
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  167.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.62E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.966E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -6.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.308
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0252
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9478  (months      )
   Biowin4 (Primary Survey Model) :   2.9138  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0087
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8237
 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):  0.0187 Pa (0.00014 mm Hg)
  Log Koa (Koawin est  ): 9.308
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000161 
       Octanol/air (Koa) model:  0.000499 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00577 
       Mackay model           :  0.0127 
       Octanol/air (Koa) model:  0.0384 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.1272 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.620 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00923 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1585
      Log Koc:  3.200 

 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 = 1.413 (BCF = 25.87)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  6.62E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.35E+005  hours   (5627 days)
    Half-Life from Model Lake : 1.473E+006  hours   (6.139E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.00  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.89  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       0.0191          1.24         1000       
   Water     15              1.44e+003    1000       
   Soil      84.8            2.88e+003    1000       
   Sediment  0.209           1.3e+004     0          
     Persistence Time: 1.87e+003 hr




                    

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