ChemSpider 2D Image | 4-Amino-2-oxo-1,2-dihydro-5-pyrimidinecarbonitrile | C5H4N4O

4-Amino-2-oxo-1,2-dihydro-5-pyrimidinecarbonitrile

  • Molecular FormulaC5H4N4O
  • Average mass136.111 Da
  • Monoisotopic mass136.038513 Da
  • ChemSpider ID795241

More details:






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

4-Amino-2-oxo-1,2-dihydro-5-pyrimidincarbonitril [German] [ACD/IUPAC Name]
4-Amino-2-oxo-1,2-dihydro-5-pyrimidinecarbonitrile [ACD/IUPAC Name]
4-Amino-2-oxo-1,2-dihydro-5-pyrimidinecarbonitrile [French] [ACD/IUPAC Name]
4-amino-2-oxo-1,2-dihydropyrimidine-5-carbonitrile
5-Pyrimidinecarbonitrile, 4-amino-1,2-dihydro-2-oxo- [ACD/Index Name]
16462-28-5 [RN]
'16462-28-5
165314-99-8 [RN]
4 - Amino - 2 - oxo - 1,2 - dihydro - 5 - pyrimidinecarbonitrile
4-amino-2-hydroxypyrimidine-5-carbonitrile
More...

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

CCRIS 4693 [DBID]
ZERO/005645 [DBID]
ZINC00492965 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-09598]
    • Safety:

      20/21/22 Novochemy [NC-09598]
      20/21/36/37/39 Novochemy [NC-09598]
      GHS07; GHS09 Novochemy [NC-09598]
      H332; H403 Novochemy [NC-09598]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-09598]
      R52/53 Novochemy [NC-09598]
      Warning Novochemy [NC-09598]
  • Gas Chromatography

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.731
Molar Refractivity: 33.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -2.02
ACD/LogD (pH 5.5): -1.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.06
ACD/LogD (pH 7.4): -1.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.05
Polar Surface Area: 91 Å2
Polarizability: 13.4±0.5 10-24cm3
Surface Tension: 78.8±7.0 dyne/cm
Molar Volume: 84.6±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) =  -2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000135 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):  2.591e+005
       log Kow used: -2.40 (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
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.09E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.880E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.40  (KowWin est)
  Log Kaw used:  -8.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.138
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1436
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8404  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6294  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4246
   Biowin6 (MITI Non-Linear Model):   0.1703
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0528
 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):  0.018 Pa (0.000135 mm Hg)
  Log Koa (Koawin est  ): 6.138
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000167 
       Octanol/air (Koa) model:  3.37E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00598 
       Mackay model           :  0.0132 
       Octanol/air (Koa) model:  2.7E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.2760 E-12 cm3/molecule-sec
      Half-Life =     0.353 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.239 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.056875 E-17 cm3/molecule-sec
      Half-Life =    20.149 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00957 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  148.3
      Log Koc:  2.171 

 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: -2.40 (estimated)

 Volatilization from Water:
    Henry LC:  7.09E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.634E+006  hours   (4.014E+005 days)
    Half-Life from Model Lake : 1.051E+008  hours   (4.379E+006 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       0.00168         8.33         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 578 hr




                    

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