ChemSpider 2D Image | dimethylchloramine | C2H6ClN

dimethylchloramine

  • Molecular FormulaC2H6ClN
  • Average mass79.529 Da
  • Monoisotopic mass79.018875 Da
  • ChemSpider ID109737

More details:






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

dimethylchloramine
Methanamine, N-chloro-N-methyl- [ACD/Index Name]
N-Chlor-N-methylmethanamin [German] [ACD/IUPAC Name]
N-chlorodimethylamine
N-Chloro-N-methylmethanamine [ACD/IUPAC Name]
N-Chloro-N-méthylméthanamine [French] [ACD/IUPAC Name]
(CH3)2NCl
1585-74-6 [RN]
16131-73-0 [RN]
Chloro-dimethyl-amine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 31.1±23.0 °C at 760 mmHg
Vapour Pressure: 604.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 27.7±3.0 kJ/mol
Flash Point: -27.4±22.6 °C
Index of Refraction: 1.410
Molar Refractivity: 19.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.63
ACD/LogD (pH 5.5): 0.97
ACD/BCF (pH 5.5): 3.23
ACD/KOC (pH 5.5): 80.57
ACD/LogD (pH 7.4): 0.97
ACD/BCF (pH 7.4): 3.23
ACD/KOC (pH 7.4): 80.57
Polar Surface Area: 3 Å2
Polarizability: 7.9±0.5 10-24cm3
Surface Tension: 23.1±3.0 dyne/cm
Molar Volume: 80.2±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) =  -0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  32.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -96.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  582  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.564e+005
       log Kow used: -0.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.20E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.709E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.51  (KowWin est)
  Log Kaw used:  -1.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.373
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7097
   Biowin2 (Non-Linear Model)     :   0.8675
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0234  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7330  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4764
   Biowin6 (MITI Non-Linear Model):   0.5667
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6769
 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):  7.75E+004 Pa (581 mm Hg)
  Log Koa (Koawin est  ): 1.373
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.87E-011 
       Octanol/air (Koa) model:  5.79E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.4E-009 
       Mackay model           :  3.1E-009 
       Octanol/air (Koa) model:  4.64E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5296 E-12 cm3/molecule-sec
      Half-Life =     4.228 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    50.740 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.25E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.78
      Log Koc:  1.296 

 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: -0.51 (estimated)

 Volatilization from Water:
    Henry LC:  0.00032 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.542  hours
    Half-Life from Model Lake :      102.5  hours   (4.271 days)

 Removal In Wastewater Treatment:
    Total removal:              14.51  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.56  percent
    Total to Air:               12.86  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       22.2            101          1000       
   Water     48.4            360          1000       
   Soil      29.3            720          1000       
   Sediment  0.0887          3.24e+003    0          
     Persistence Time: 184 hr




                    

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