ChemSpider 2D Image | (Z)-N,N-Dimethyl-2-nitroethenamine | C4H8N2O2

(Z)-N,N-Dimethyl-2-nitroethenamine

  • Molecular FormulaC4H8N2O2
  • Average mass116.118 Da
  • Monoisotopic mass116.058578 Da
  • ChemSpider ID10437095

  • Double-bond stereo - Double-bond stereo

More details:

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

(Z)-N,N-Dimethyl-2-nitroethenamin [German] [ACD/IUPAC Name]
(Z)-N,N-Dimethyl-2-nitroethenamine [ACD/IUPAC Name]
(Z)-N,N-Diméthyl-2-nitroéthénamine [French] [ACD/IUPAC Name]
Ethenamine, N,N-dimethyl-2-nitro-, (Z)- [ACD/Index Name]
1-(Dimethylamino)-2-nitroethylene
1190-92-7 [RN]
87446-70-6 [RN]
Dimethyl-(2-nitro-vinyl)-amine

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

Density: 1.1±0.1 g/cm3
Boiling Point: 161.1±23.0 °C at 760 mmHg
Vapour Pressure: 2.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.8±3.0 kJ/mol
Flash Point: 51.2±22.6 °C
Index of Refraction: 1.473
Molar Refractivity: 30.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.43
ACD/LogD (pH 5.5): 0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 24.06
ACD/LogD (pH 7.4): 0.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 24.10
Polar Surface Area: 49 Å2
Polarizability: 12.0±0.5 10-24cm3
Surface Tension: 34.8±3.0 dyne/cm
Molar Volume: 108.2±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) =  -0.55
    Log Kow (Exper. database match) =  -0.80
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  166.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  8.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.80 (expkow database)
       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 :   8.04E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.857E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.80  (exp database)
  Log Kaw used:  -5.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.683
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4870
   Biowin2 (Non-Linear Model)     :   0.2967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6878  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3922  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2950
   Biowin6 (MITI Non-Linear Model):   0.1722
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5450
 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):  227 Pa (1.7 mm Hg)
  Log Koa (Koawin est  ): 4.683
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E-008 
       Octanol/air (Koa) model:  1.18E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.78E-007 
       Mackay model           :  1.06E-006 
       Octanol/air (Koa) model:  9.46E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.4276 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  76.3396 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.702 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.681 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.008750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.017500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   130.971 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    65.486 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 7.68E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.25
      Log Koc:  1.547 

 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: -0.80 (expkow database)

 Volatilization from Water:
    Henry LC:  8.04E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7848  hours   (327 days)
    Half-Life from Model Lake : 8.571E+004  hours   (3571 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.241           3.4          1000       
   Water     53              900          1000       
   Soil      46.6            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 612 hr

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