ChemSpider 2D Image | 2,4-Diamino-5-pyrimidinecarbonitrile | C5H5N5

2,4-Diamino-5-pyrimidinecarbonitrile

  • Molecular FormulaC5H5N5
  • Average mass135.127 Da
  • Monoisotopic mass135.054489 Da
  • ChemSpider ID248429

More details:

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

16462-27-4 [RN]
2,4-Diamino-5-pyrimidincarbonitril [German] [ACD/IUPAC Name]
2,4-Diamino-5-pyrimidinecarbonitrile [ACD/IUPAC Name]
2,4-Diamino-5-pyrimidinecarbonitrile [French] [ACD/IUPAC Name]
2,4-Diaminopyrimidine-5-carbonitrile
5-Pyrimidinecarbonitrile, 2,4-diamino- [ACD/Index Name]
[16462-27-4] [RN]
2,4-Diamino-5-cyanopyrimidine
2,4-DIAMINO-5-CYANO-PYRIMIDINE
2,4-Diamino-5-Cyanopyrimidine (en)
More...

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

CCRIS 4693 [DBID]
NSC135235 [DBID]
ZERO/004615 [DBID]
ZINC00393991 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 498.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 255.1±31.5 °C
Index of Refraction: 1.658
Molar Refractivity: 34.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.43
ACD/LogD (pH 5.5): -0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.58
ACD/LogD (pH 7.4): -0.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.12
Polar Surface Area: 102 Å2
Polarizability: 13.5±0.5 10-24cm3
Surface Tension: 109.7±5.0 dyne/cm
Molar Volume: 92.7±5.0 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) =  -0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.59E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000426 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):  3.024e+005
       log Kow used: -0.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0611e+005 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 :   1.25E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.699E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.94  (KowWin est)
  Log Kaw used:  -9.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.352
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5227
   Biowin2 (Non-Linear Model)     :   0.8721
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5483  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3708  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0746
   Biowin6 (MITI Non-Linear Model):   0.0301
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1850
 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):  0.0568 Pa (0.000426 mm Hg)
  Log Koa (Koawin est  ): 8.352
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.28E-005 
       Octanol/air (Koa) model:  5.52E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0019 
       Mackay model           :  0.00421 
       Octanol/air (Koa) model:  0.0044 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0808 E-12 cm3/molecule-sec
      Half-Life =   132.359 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00306 (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: -0.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.445E+007  hours   (2.269E+006 days)
    Half-Life from Model Lake :  5.94E+008  hours   (2.475E+007 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       0.000176        3.18e+003    1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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