ChemSpider 2D Image | 2,4,5,6-Pyrimidinetetramine 1-oxide | C4H8N6O

2,4,5,6-Pyrimidinetetramine 1-oxide

  • Molecular FormulaC4H8N6O
  • Average mass156.146 Da
  • Monoisotopic mass156.075958 Da
  • ChemSpider ID10558936

More details:

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

1-Oxyde de -2,4,5,6-pyrimidinetétramine [French] [ACD/IUPAC Name]
2,4,5,6-Pyrimidinetetramine 1-oxide [ACD/IUPAC Name]
2,4,5,6-Pyrimidinetetramine, 1-oxide [ACD/Index Name]
2,4,5,6-Pyrimidintetramin-1-oxid [German] [ACD/IUPAC Name]
pyrimidine-2,4,5,6-tetramine 1-oxide
19867-42-6 [RN]
1-Oxy-pyrimidine-2,4,5,6-tetraamine
4,5,6-triamino-2-imino-2,3-dihydropyrimidine 1-oxide

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

    Density: 2.3±0.1 g/cm3
    Boiling Point: 633.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.7±3.0 kJ/mol
    Flash Point: 337.0±34.3 °C
    Index of Refraction: 1.992
    Molar Refractivity: 33.9±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 8
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 1
    ACD/LogP: -1.70
    ACD/LogD (pH 5.5): -1.90
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.88
    ACD/LogD (pH 7.4): -1.76
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.62
    Polar Surface Area: 142 Å2
    Polarizability: 13.5±0.5 10-24cm3
    Surface Tension: 158.6±7.0 dyne/cm
    Molar Volume: 68.2±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) =  -3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.59E-008  (Modified Grain method)
    Subcooled liquid VP: 1.61E-006 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: -3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42569 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-ortho)
       Anilines (amino-meta)
       Anilines (amino-para)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.156E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2623
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3121  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1875  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3862
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2752
 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):  0.000215 Pa (1.61E-006 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.014 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.335 
       Mackay model           :  0.528 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.1400 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.432 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.27
      Log Koc:  1.560 

 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: -3.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-014 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:  6.35E+010  hours   (2.646E+009 days)
    Half-Life from Model Lake : 6.927E+011  hours   (2.886E+010 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       2.66e-007       1.28         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


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