ChemSpider 2D Image | MFCD00144986 | C2D6N2O

MFCD00144986

  • Molecular FormulaC2D6N2O
  • Average mass80.119 Da
  • Monoisotopic mass80.085670 Da
  • ChemSpider ID129143
  • Non-standard isotope - Non-standard isotope


More details:






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

17829-05-9 [RN]
Deuterated N-nitrosodimethylamine
Dimethylnitrosamine-D6
Methan-d3-amine, N-(methyl-d3)-N-nitroso- [ACD/Index Name]
MFCD00144986
N-(2H3)Methyl-N-nitroso(2H3)methanamin [German] [ACD/IUPAC Name]
N-(2H3)Methyl-N-nitroso(2H3)methanamine [ACD/IUPAC Name]
N-(2H3)Méthyl-N-nitroso(2H3)méthanamine [French] [ACD/IUPAC Name]
N-Nitrosodimethylamine-d6
Dimethylamine, n-nitroso-, d6
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

591068_ALDRICH [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 152.0±0.0 °C at 760 mmHg
Vapour Pressure: 4.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.3±3.0 kJ/mol
Flash Point: 36.1±18.7 °C
Index of Refraction: 1.427
Molar Refractivity: 19.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.64
ACD/LogD (pH 5.5): -0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.09
ACD/LogD (pH 7.4): -0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.09
Polar Surface Area: 33 Å2
Polarizability: 7.6±0.5 10-24cm3
Surface Tension: 30.4±7.0 dyne/cm
Molar Volume: 75.0±7.0 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) =  -0.64
    Log Kow (Exper. database match) =  -0.57
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  156.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -39.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.3  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  154 deg C
    VP  (exp database):  2.70E+00 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.104e+005
       log Kow used: -0.57 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (24 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.5674e+005 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-006  atm-m3/mole
   Group Method:   1.20E-006  atm-m3/mole
   Exper Database: 1.82E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.021E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.57  (exp database)
  Log Kaw used:  -4.128  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.558
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1878
   Biowin2 (Non-Linear Model)     :   0.2138
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6503  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7593  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2880
   Biowin6 (MITI Non-Linear Model):   0.0000
 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):  360 Pa (2.7 mm Hg)
  Log Koa (Koawin est  ): 3.558
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.33E-009 
       Octanol/air (Koa) model:  8.87E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.01E-007 
       Mackay model           :  6.67E-007 
       Octanol/air (Koa) model:  7.1E-008 

 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): 4.84E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.21
      Log Koc:  1.582 

 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: -0.57 (expkow database)

 Volatilization from Water:
    Henry LC:  1.82E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      277.8  hours   (11.57 days)
    Half-Life from Model Lake :       3102  hours   (129.3 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.47            101          1000       
   Water     52.8            900          1000       
   Soil      43.6            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 593 hr




                    

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