ChemSpider 2D Image | N,N'-Dimethyl-2-nitro-1,1-ethenediamine | C4H9N3O2

N,N'-Dimethyl-2-nitro-1,1-ethenediamine

  • Molecular FormulaC4H9N3O2
  • Average mass131.133 Da
  • Monoisotopic mass131.069473 Da
  • ChemSpider ID14200571

More details:

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

1,1-Ethenediamine, N,N'-dimethyl-2-nitro- [ACD/Index Name]
54252-45-8 [RN]
N,N'-Dimethyl-2-nitro-1,1-ethendiamin [German] [ACD/IUPAC Name]
N,N'-Dimethyl-2-nitro-1,1-ethenediamine [ACD/IUPAC Name]
N,N'-Diméthyl-2-nitro-1,1-éthènediamine [French] [ACD/IUPAC Name]
1-N,1-N'-dimethyl-2-nitroethene-1,1-diamine
N,N�?Dimethyl-2-nitro-1,1-ethenediamine
n,n-dimethyl-2-nitro-1,1-ethenediamine
N,N'-Dimethyl-2-nitroethene-1,1-diamine
N1,N'1-Dimethyl-2-nitroethene-1,1-diamine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 224.2±35.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 46.1±3.0 kJ/mol
    Flash Point: 89.4±25.9 °C
    Index of Refraction: 1.481
    Molar Refractivity: 33.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.58
    ACD/LogD (pH 5.5): -0.74
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 9.48
    ACD/LogD (pH 7.4): -0.73
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 9.50
    Polar Surface Area: 70 Å2
    Polarizability: 13.4±0.5 10-24cm3
    Surface Tension: 35.6±3.0 dyne/cm
    Molar Volume: 118.4±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) =  -1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  216.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.107  (Modified Grain method)
    Subcooled liquid VP: 0.143 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: -1.11 (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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.47E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.846E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.11  (KowWin est)
  Log Kaw used:  -6.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.540
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9928
   Biowin2 (Non-Linear Model)     :   0.9666
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9583  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7451  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3956
   Biowin6 (MITI Non-Linear Model):   0.1466
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9580
 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):  19.1 Pa (0.143 mm Hg)
  Log Koa (Koawin est  ): 5.540
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57E-007 
       Octanol/air (Koa) model:  8.51E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.68E-006 
       Mackay model           :  1.26E-005 
       Octanol/air (Koa) model:  6.81E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.9164 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.951 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.017500 E-17 cm3/molecule-sec
      Half-Life =    65.486 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 9.14E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  53.61
      Log Koc:  1.729 

 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: -1.11 (estimated)

 Volatilization from Water:
    Henry LC:  5.47E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.226E+005  hours   (5107 days)
    Half-Life from Model Lake : 1.337E+006  hours   (5.572E+004 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       0.0861          1.9          1000       
   Water     41.8            360          1000       
   Soil      58              720          1000       
   Sediment  0.0765          3.24e+003    0          
     Persistence Time: 475 hr

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