ChemSpider 2D Image | 2,4-Diamino-5-pyrimidinecarboxamide | C5H7N5O

2,4-Diamino-5-pyrimidinecarboxamide

  • Molecular FormulaC5H7N5O
  • Average mass153.142 Da
  • Monoisotopic mass153.065063 Da
  • ChemSpider ID16097759

More details:

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

2,4-Diamino-5-pyrimidincarboxamid [German] [ACD/IUPAC Name]
2,4-Diamino-5-pyrimidincarboximidsäure [German] [ACD/IUPAC Name]
2,4-Diamino-5-pyrimidinecarboxamide [ACD/IUPAC Name]
2,4-Diamino-5-pyrimidinecarboxamide [French] [ACD/IUPAC Name]
2,4-Diamino-5-pyrimidinecarboximidic acid [ACD/IUPAC Name]
2,4-Diaminopyrimidine-5-carboxamide
2,4-Diimino-1,2,3,4-tetrahydro-5-pyrimidincarboximidsäure [German] [ACD/IUPAC Name]
2,4-Diimino-1,2,3,4-tetrahydro-5-pyrimidinecarboximidic acid [ACD/IUPAC Name]
5-Pyrimidinecarboxamide, 2,4-diamino- [ACD/Index Name]
5-Pyrimidinecarboximidic acid, 1,2,3,4-tetrahydro-2,4-diimino- [ACD/Index Name]
More...

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

    Density: 1.5±0.0 g/cm3
    Boiling Point: 509.9±0.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.0 mmHg at 25°C
    Enthalpy of Vaporization: 78.1±0.0 kJ/mol
    Flash Point: 262.2±0.0 °C
    Index of Refraction: 1.736
    Molar Refractivity: 39.8±0.0 cm3
    #H bond acceptors: 6
    #H bond donors: 6
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: -0.08
    ACD/LogD (pH 5.5): -0.22
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 15.39
    ACD/LogD (pH 7.4): -0.08
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 21.54
    Polar Surface Area: 121 Å2
    Polarizability: 15.8±0.0 10-24cm3
    Surface Tension: 110.8±0.0 dyne/cm
    Molar Volume: 99.1±0.0 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) =  -1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.44E-007  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  9.654e+004
       log Kow used: -1.67 (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:
       Anilines (amino-meta)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.32E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.267E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.67  (KowWin est)
  Log Kaw used:  -13.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.993
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4173
   Biowin2 (Non-Linear Model)     :   0.4283
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5366  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6155  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0760
   Biowin6 (MITI Non-Linear Model):   0.0342
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3829
 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):  0.00155 Pa (1.16E-005 mm Hg)
  Log Koa (Koawin est  ): 11.993
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00194 
       Octanol/air (Koa) model:  0.242 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0655 
       Mackay model           :  0.134 
       Octanol/air (Koa) model:  0.951 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.2602 E-12 cm3/molecule-sec
      Half-Life =     4.732 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    56.788 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0999 (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: -1.67 (estimated)

 Volatilization from Water:
    Henry LC:  5.32E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.362E+012  hours   (5.675E+010 days)
    Half-Life from Model Lake : 1.486E+013  hours   (6.19E+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       8.11e-009       114          1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


    Advertisement