ChemSpider 2D Image | 2,4,6-Triamino-5-pyrimidinecarbaldehyde | C5H7N5O

2,4,6-Triamino-5-pyrimidinecarbaldehyde

  • Molecular FormulaC5H7N5O
  • Average mass153.142 Da
  • Monoisotopic mass153.065063 Da
  • ChemSpider ID312622

More details:

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

2,4,6-Triamino-5-pyrimidincarbaldehyd [German] [ACD/IUPAC Name]
2,4,6-Triamino-5-pyrimidinecarbaldehyde [ACD/IUPAC Name]
2,4,6-Triamino-5-pyrimidinecarbaldéhyde [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxaldehyde, 2,4,6-triamino- [ACD/Index Name]
2,4,6-triaminopyrimidine-5-carbaldehyde
5-pyrimidinecarbaldehyde,2,4,6-triamino-
5-Pyrimidinecarboxaldehyde, 2,4,6-triamino- (9CI)
5-PYRIMIDINECARBOXALDEHYDE,2,4,6-TRIAMINO-
88075-69-8 [RN]
MFCD18377668

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

NSC524778 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 564.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.8±3.0 kJ/mol
Flash Point: 295.1±32.9 °C
Index of Refraction: 1.842
Molar Refractivity: 41.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 6
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 0.85
ACD/LogD (pH 5.5): 0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 23.42
ACD/LogD (pH 7.4): 0.40
ACD/BCF (pH 7.4): 1.17
ACD/KOC (pH 7.4): 38.98
Polar Surface Area: 121 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 129.0±3.0 dyne/cm
Molar Volume: 94.4±3.0 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) =  -2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-006  (Modified Grain method)
    Subcooled liquid VP: 5.46E-005 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: -2.24 (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:
       Aldehydes
       Anilines (amino-meta)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.864E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.24  (KowWin est)
  Log Kaw used:  -13.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.092
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2580
   Biowin2 (Non-Linear Model)     :   0.9083
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4782  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4983  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1949
   Biowin6 (MITI Non-Linear Model):   0.0557
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1252
 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):  0.00728 Pa (5.46E-005 mm Hg)
  Log Koa (Koawin est  ): 11.092
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000412 
       Octanol/air (Koa) model:  0.0303 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0147 
       Mackay model           :  0.0319 
       Octanol/air (Koa) model:  0.708 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.8780 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.592 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0233 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -2.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.356E+011  hours   (2.648E+010 days)
    Half-Life from Model Lake : 6.933E+012  hours   (2.889E+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       1.63e-008       1.18         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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