ChemSpider 2D Image | 2,5-Dimethyl-1,4-dinitrosopiperazine | C6H12N4O2

2,5-Dimethyl-1,4-dinitrosopiperazine

  • Molecular FormulaC6H12N4O2
  • Average mass172.185 Da
  • Monoisotopic mass172.096024 Da
  • ChemSpider ID37836

More details:

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

2,5-Dimethyl-1,4-dinitrosopiperazin [German] [ACD/IUPAC Name]
2,5-Dimethyl-1,4-dinitrosopiperazine [ACD/IUPAC Name]
2,5-Diméthyl-1,4-dinitrosopipérazine [French] [ACD/IUPAC Name]
55556-88-2 [RN]
Piperazine, 2,5-dimethyl-1,4-dinitroso- [ACD/Index Name]
PIPERAZINE, 2,5-DIMETHYL-1,4-DINITROSO- (6CI,9CI)
125093-10-9 [RN]
2, 5-Dimethyldinitrosopiperazine
2,5-Dimethyl-1,4-dinitroso-piperazine
2,5-Dimethyldinitrosopiperazine
More...

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

NCIOpen2_001275 [DBID]
NSC 86956 [DBID]
NSC86956 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 373.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.7±3.0 kJ/mol
Flash Point: 179.9±25.9 °C
Index of Refraction: 1.608
Molar Refractivity: 43.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.10
ACD/LogD (pH 5.5): 0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 26.55
ACD/LogD (pH 7.4): 0.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 26.55
Polar Surface Area: 65 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 52.7±7.0 dyne/cm
Molar Volume: 124.4±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) =  0.10
    Log Kow (Exper. database match) =  0.15
       Exper. Ref:  Hansch,C & Leo,A (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.9E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000296 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):  4.471e+004
       log Kow used: 0.15 (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 :   5.93E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.990E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.15  (exp database)
  Log Kaw used:  -8.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.765
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3834
   Biowin2 (Non-Linear Model)     :   0.0026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0484  (months      )
   Biowin4 (Primary Survey Model) :   3.6363  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1440
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5158
 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):  0.0395 Pa (0.000296 mm Hg)
  Log Koa (Koawin est  ): 8.765
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.6E-005 
       Octanol/air (Koa) model:  0.000143 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00274 
       Mackay model           :  0.00604 
       Octanol/air (Koa) model:  0.0113 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.0859 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.942 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00439 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1411
      Log Koc:  3.150 

 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: 0.15 (expkow database)

 Volatilization from Water:
    Henry LC:  5.93E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.296E+007  hours   (5.398E+005 days)
    Half-Life from Model Lake : 1.413E+008  hours   (5.889E+006 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       0.000681        3.88         1000       
   Water     48.5            1.44e+003    1000       
   Soil      51.4            2.88e+003    1000       
   Sediment  0.0956          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

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