ChemSpider 2D Image | (4aR,8aR)-N-Hydroxy-3-nitroso-1,4,4a,5,6,7,8,8a-octahydropyrazino[2,3-b]pyrazin-2-amine | C6H12N6O2

(4aR,8aR)-N-Hydroxy-3-nitroso-1,4,4a,5,6,7,8,8a-octahydropyrazino[2,3-b]pyrazin-2-amine

  • Molecular FormulaC6H12N6O2
  • Average mass200.199 Da
  • Monoisotopic mass200.102173 Da
  • ChemSpider ID5357895

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4aR,8aR)-N-Hydroxy-3-nitroso-1,4,4a,5,6,7,8,8a-octahydropyrazino[2,3-b]pyrazin-2-amin [German] [ACD/IUPAC Name]
(4aR,8aR)-N-Hydroxy-3-nitroso-1,4,4a,5,6,7,8,8a-octahydropyrazino[2,3-b]pyrazin-2-amine [ACD/IUPAC Name]
(4aR,8aR)-N-Hydroxy-3-nitroso-1,4,4a,5,6,7,8,8a-octahydropyrazino[2,3-b]pyrazin-2-amine [French] [ACD/IUPAC Name]
Pyrazino[2,3-b]pyrazin-2-amine, 1,4,4a,5,6,7,8,8a-octahydro-N-hydroxy-3-nitroso-, (4aR,8aR)- [ACD/Index Name]

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

Density: 2.1±0.1 g/cm3
Boiling Point: 392.8±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 74.3±6.0 kJ/mol
Flash Point: 191.3±30.7 °C
Index of Refraction: 1.927
Molar Refractivity: 45.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: -0.18
ACD/LogD (pH 5.5): -2.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.55
Polar Surface Area: 110 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 108.1±7.0 dyne/cm
Molar Volume: 95.0±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) =  -4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-008  (Modified Grain method)
    Subcooled liquid VP: 3.51E-007 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: -4.69 (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 :   3.74E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.662E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.69  (KowWin est)
  Log Kaw used:  -12.816  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.126
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2676
   Biowin2 (Non-Linear Model)     :   0.9901
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8545  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7320  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3140
   Biowin6 (MITI Non-Linear Model):   0.0151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3841
 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):  4.68E-005 Pa (3.51E-007 mm Hg)
  Log Koa (Koawin est  ): 8.126
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0641 
       Octanol/air (Koa) model:  3.28E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.698 
       Mackay model           :  0.837 
       Octanol/air (Koa) model:  0.00262 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 763.3890 E-12 cm3/molecule-sec
      Half-Life =     0.014 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.088 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.768 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  638.3
      Log Koc:  2.805 

 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: -4.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.74E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.215E+011  hours   (9.229E+009 days)
    Half-Life from Model Lake : 2.416E+012  hours   (1.007E+011 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       3.43e-007       0.336        1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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