ChemSpider 2D Image | 2,3,5,6-Tetramethyl-1,4-dinitrosopiperazine | C8H16N4O2

2,3,5,6-Tetramethyl-1,4-dinitrosopiperazine

  • Molecular FormulaC8H16N4O2
  • Average mass200.238 Da
  • Monoisotopic mass200.127319 Da
  • ChemSpider ID130792

More details:

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

2,3,5,6-Tetramethyl-1,4-dinitrosopiperazin [German] [ACD/IUPAC Name]
2,3,5,6-Tetramethyl-1,4-dinitrosopiperazine [ACD/IUPAC Name]
2,3,5,6-Tétraméthyl-1,4-dinitrosopipérazine [French] [ACD/IUPAC Name]
Piperazine, 2,3,5,6-tetramethyl-1,4-dinitroso- [ACD/Index Name]
1,4-Dinitroso-2,3,5,6-tetramethylpiperazine
2,3,5,6-Tetramethyl-1,4-dinitroso-piperazine
2,3,5,6-Tetramethyl-N,N'-dinitrosopiperazine
63441-59-8 [RN]
Piperazine, 1,4-dinitroso-2,3,5,6-tetramethyl-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 368.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.1±3.0 kJ/mol
Flash Point: 176.7±25.9 °C
Index of Refraction: 1.584
Molar Refractivity: 51.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.08
ACD/LogD (pH 5.5): 0.83
ACD/BCF (pH 5.5): 2.50
ACD/KOC (pH 5.5): 67.01
ACD/LogD (pH 7.4): 0.83
ACD/BCF (pH 7.4): 2.50
ACD/KOC (pH 7.4): 67.01
Polar Surface Area: 65 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 43.3±7.0 dyne/cm
Molar Volume: 155.0±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) =  0.94
    Log Kow (Exper. database match) =  0.91
       Exper. Ref:  Hansch,C & Leo,A (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000125 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):  7289
       log Kow used: 0.91 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4468e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.759E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.91  (exp database)
  Log Kaw used:  -8.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.277
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3967
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9864  (months      )
   Biowin4 (Primary Survey Model) :   3.5958  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2412
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6756
 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):  0.0167 Pa (0.000125 mm Hg)
  Log Koa (Koawin est  ): 9.277
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00018 
       Octanol/air (Koa) model:  0.000465 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00646 
       Mackay model           :  0.0142 
       Octanol/air (Koa) model:  0.0358 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.4358 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.435 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0103 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4020
      Log Koc:  3.604 

 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: 0.91 (expkow database)

 Volatilization from Water:
    Henry LC:  1.05E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.89E+006  hours   (3.288E+005 days)
    Half-Life from Model Lake : 8.608E+007  hours   (3.587E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.00113         2.87         1000       
   Water     44.3            1.44e+003    1000       
   Soil      55.6            2.88e+003    1000       
   Sediment  0.0932          1.3e+004     0          
     Persistence Time: 1.26e+003 hr

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