ChemSpider 2D Image | Bis(2-chloroethyl)amine | C4H9Cl2N

Bis(2-chloroethyl)amine

  • Molecular FormulaC4H9Cl2N
  • Average mass142.027 Da
  • Monoisotopic mass141.011200 Da
  • ChemSpider ID9160

More details:






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

Nor-nitrogen mustard
2-Chlor-N-(2-chlorethyl)ethanamin [German] [ACD/IUPAC Name]
2-Chloro-N-(2-chloroethyl)ethanamine [ACD/IUPAC Name]
2-Chloro-N-(2-chloroéthyl)éthanamine [French] [ACD/IUPAC Name]
334-22-5 [RN]
Bis(2-chloroethyl)amine
Ethanamine, 2-chloro-N-(2-chloroethyl)- [ACD/Index Name]
N,N-Bis-(β-chloroethyl)-amine
2, 2'-Dichlorodiethylamine hydrochloride
2,2'-dichlorodiethylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

IHV3I38UXH [DBID]
AI3-26386 [DBID]
BRN 0605316 [DBID]
CCRIS 807 [DBID]
CHEBI:37599 [DBID]
NC 26 [DBID]
NSC 10873 [DBID]
NSC10873 [DBID]
NSC-10873 [DBID]
SK 555 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 204.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.0±3.0 kJ/mol
Flash Point: 77.3±23.2 °C
Index of Refraction: 1.450
Molar Refractivity: 33.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.77
ACD/LogD (pH 5.5): -0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.61
ACD/LogD (pH 7.4): 0.89
ACD/BCF (pH 7.4): 2.56
ACD/KOC (pH 7.4): 61.64
Polar Surface Area: 12 Å2
Polarizability: 13.4±0.5 10-24cm3
Surface Tension: 30.4±3.0 dyne/cm
Molar Volume: 126.1±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) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  190.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -14.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.585  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.269e+004
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65286 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.64E-006  atm-m3/mole
   Group Method:   1.20E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.744E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -3.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.147
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6110
   Biowin2 (Non-Linear Model)     :   0.1674
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5634  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4849  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5227
   Biowin6 (MITI Non-Linear Model):   0.1948
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0880
 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):  71.1 Pa (0.533 mm Hg)
  Log Koa (Koawin est  ): 5.147
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.22E-008 
       Octanol/air (Koa) model:  3.44E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.52E-006 
       Mackay model           :  3.38E-006 
       Octanol/air (Koa) model:  2.75E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.1272 E-12 cm3/molecule-sec
      Half-Life =     1.501 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.009 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.45E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  155.1
      Log Koc:  2.191 

 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 = 0.315 (BCF = 2.063)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.815E+004  hours   (2423 days)
    Half-Life from Model Lake : 6.344E+005  hours   (2.643E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.137           36           1000       
   Water     36.8            900          1000       
   Soil      63              1.8e+003     1000       
   Sediment  0.0853          8.1e+003     0          
     Persistence Time: 1.07e+003 hr




                    

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