ChemSpider 2D Image | MECHLORETHAMINE OXIDE | C5H11Cl2NO

MECHLORETHAMINE OXIDE

  • Molecular FormulaC5H11Cl2NO
  • Average mass172.053 Da
  • Monoisotopic mass171.021774 Da
  • ChemSpider ID8971

More details:

Featured data source
The Merck Index Online

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

126-85-2 [RN]
2,2'-Dichloro-N-methyldiethylamine-N-oxide
2-chloro-N-(2-chloroethyl)-N-methylethanamine oxide
Amine oxide, bis(2-chloroethyl)methyl- [ACD/Index Name]
Bis(2-chlorethyl)methylaminoxid [German] [ACD/IUPAC Name]
Bis(2-chloroethyl)methylamine oxide [ACD/IUPAC Name]
MECHLORETHAMINE OXIDE
Methylbis(b-chloroethyl)amine N-Oxide
Methylbis(β-chloroethyl)amine N-oxide
Nitrogen Mustard N-Oxide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2Q86QAR1PN [DBID]
BRN 1754386 [DBID]
CCRIS 449 [DBID]
NSC 10107 [DBID]
NSC10107 [DBID]
NSC-10107 [DBID]
SK-598 [DBID]
UNII:2Q86QAR1PN [DBID]
UNII-2Q86QAR1PN [DBID]

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

    Density:
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -1.38
    ACD/LogD (pH 5.5): -0.54
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 11.60
    ACD/LogD (pH 7.4): -0.49
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 12.86
    Polar Surface Area: 17 Å2
    Polarizability:
    Surface Tension:
    Molar Volume:

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.98E-010  (Modified Grain method)
    Subcooled liquid VP: 1.68E-008 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):  1e+006
       log Kow used: -1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  614.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.33E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.134E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.53  (KowWin est)
  Log Kaw used:  -13.468  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.938
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4424
   Biowin2 (Non-Linear Model)     :   0.0409
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4704  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3968  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3883
   Biowin6 (MITI Non-Linear Model):   0.1473
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3935
 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):  2.24E-006 Pa (1.68E-008 mm Hg)
  Log Koa (Koawin est  ): 11.938
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34 
       Octanol/air (Koa) model:  0.213 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.945 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.3920 E-12 cm3/molecule-sec
      Half-Life =     1.275 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.295 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  276.9
      Log Koc:  2.442 

 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: -1.53 (estimated)

 Volatilization from Water:
    Henry LC:  8.33E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.246E+011  hours   (3.853E+010 days)
    Half-Life from Model Lake : 1.009E+013  hours   (4.203E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       7.45e-007       30.6         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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