ChemSpider 2D Image | (2E)-4,5,6-Triamino-2-imino-1(2H)-pyrimidinol | C4H8N6O

(2E)-4,5,6-Triamino-2-imino-1(2H)-pyrimidinol

  • Molecular FormulaC4H8N6O
  • Average mass156.146 Da
  • Monoisotopic mass156.075958 Da
  • ChemSpider ID239320

More details:

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

(2E)-4,5,6-Triamino-2-imino-1(2H)-pyrimidinol [ACD/IUPAC Name]
(2E)-4,5,6-Triamino-2-imino-1(2H)-pyrimidinol [German] [ACD/IUPAC Name]
(2E)-4,5,6-Triamino-2-imino-1(2H)-pyrimidinol [French] [ACD/IUPAC Name]
4,5,6-Pyrimidinetriamine, 1,2-dihydro-1-hydroxy-2-imino-, (2E)- [ACD/Index Name]
4,5,6-triamino-2-iminopyrimidin-1(2H)-ol
955918-71-5 [RN]

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

ZINC01244402 [DBID]

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

Density: 2.3±0.1 g/cm3
Boiling Point: 307.3±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 63.5±6.0 kJ/mol
Flash Point: 139.6±30.7 °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: -3.97
ACD/LogD (pH 5.5): -5.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 138 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) =  -2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.47E-009  (Modified Grain method)
    Subcooled liquid VP: 1.34E-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: -2.58 (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 :   9.03E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.184E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.58  (KowWin est)
  Log Kaw used:  -17.433  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.853
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9809
   Biowin2 (Non-Linear Model)     :   0.9531
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9030  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7090  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3142
   Biowin6 (MITI Non-Linear Model):   0.0723
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1907
 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):  1.79E-005 Pa (1.34E-007 mm Hg)
  Log Koa (Koawin est  ): 14.853
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.168 
       Octanol/air (Koa) model:  175 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.858 
       Mackay model           :  0.931 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.7600 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.840 Hrs
   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): 0.895 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  479.2
      Log Koc:  2.681 

 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: -2.58 (estimated)

 Volatilization from Water:
    Henry LC:  9.03E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.102E+015  hours   (3.376E+014 days)
    Half-Life from Model Lake : 8.839E+016  hours   (3.683E+015 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       1.86e-011       1.66         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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