ChemSpider 2D Image | 4,5,6-Pyrimidinetriamine | C4H7N5

4,5,6-Pyrimidinetriamine

  • Molecular FormulaC4H7N5
  • Average mass125.132 Da
  • Monoisotopic mass125.070145 Da
  • ChemSpider ID60400

More details:

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

118-70-7 [RN]
204-270-2 [EINECS]
4,5,6-Pyrimidinetriamine [ACD/Index Name] [ACD/IUPAC Name]
4,5,6-Pyrimidinetriamine [French] [ACD/Index Name] [ACD/IUPAC Name]
4,5,6-Pyrimidintriamin [German] [ACD/IUPAC Name]
4,5,6-TRIAMINOPYRIMIDINE
MFCD00023271 [MDL number]
pyrimidine-4,5,6-triamine
"PYRIMIDINE-4,5,6-TRIAMINE"
"PYRIMIDINE-4,5,6-TRIAMINE"|"PYRIMIDINE-4,5,6-TRIAMINE"
More...

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

NSC 145059 [DBID]
NSC145059 [DBID]
ZINC00967361 [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: 406.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 228.5±14.5 °C
Index of Refraction: 1.793
Molar Refractivity: 35.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 6
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 0.44
ACD/LogD (pH 5.5): -0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.16
ACD/LogD (pH 7.4): -0.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.10
Polar Surface Area: 104 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 118.7±3.0 dyne/cm
Molar Volume: 82.7±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) =  -2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.04E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000549 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: -2.81 (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-ortho)
       Anilines (amino-meta)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.945E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.81  (KowWin est)
  Log Kaw used:  -14.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.468
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0133
   Biowin2 (Non-Linear Model)     :   0.0111
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5178  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3421  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1250
   Biowin6 (MITI Non-Linear Model):   0.0095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0928
 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):  0.0732 Pa (0.000549 mm Hg)
  Log Koa (Koawin est  ): 11.468
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.1E-005 
       Octanol/air (Koa) model:  0.0721 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00148 
       Mackay model           :  0.00327 
       Octanol/air (Koa) model:  0.852 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.0822 E-12 cm3/molecule-sec
      Half-Life =     0.314 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.766 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00237 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.27
      Log Koc:  1.123 

 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: -2.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.077E+012  hours   (2.115E+011 days)
    Half-Life from Model Lake : 5.539E+013  hours   (2.308E+012 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       1.81e-009       7.53         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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