ChemSpider 2D Image | pyrimidone | C4H4N2O

pyrimidone

  • Molecular FormulaC4H4N2O
  • Average mass96.087 Da
  • Monoisotopic mass96.032364 Da
  • ChemSpider ID61686

More details:

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

2(1H)-Pyrimidinon [German] [ACD/IUPAC Name]
2(1H)-Pyrimidinone [ACD/Index Name] [ACD/IUPAC Name]
2(1H)-Pyrimidinone [French] [ACD/Index Name] [ACD/IUPAC Name]
209-149-8 [EINECS]
2-Hydroxypyrimidine
2-Oxopyrimidine
2-Pyrimidinol [ACD/Index Name] [ACD/IUPAC Name]
2-Pyrimidinol [German] [ACD/Index Name] [ACD/IUPAC Name]
2-Pyrimidinol [French] [ACD/Index Name] [ACD/IUPAC Name]
2-PYRIMIDONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

13K708ILY4 [DBID]
AB-323/25048086 [DBID]
NSC56052 [DBID]
NSC618280 [DBID]
UNII:13K708ILY4 [DBID]
ZINC01613622 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 309.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.2±3.0 kJ/mol
Flash Point: 140.8±23.2 °C
Index of Refraction: 1.568
Molar Refractivity: 24.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.76
ACD/LogD (pH 5.5): -1.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.01
ACD/LogD (pH 7.4): -1.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.87
Polar Surface Area: 46 Å2
Polarizability: 9.6±0.5 10-24cm3
Surface Tension: 64.5±3.0 dyne/cm
Molar Volume: 74.3±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) =  -0.66
    Log Kow (Exper. database match) =  -1.62
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0272  (Modified Grain method)
    Subcooled liquid VP: 0.0445 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):  1.421e+005
       log Kow used: -1.62 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4.55e+005 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.3663e+005 mg/L
    Wat Sol (Exper. database match) =  455000.00
       Exper. Ref:  BEILSTEIN

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.68E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.420E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.62  (exp database)
  Log Kaw used:  -4.718  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.098
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7018
   Biowin2 (Non-Linear Model)     :   0.8381
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9868  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7091  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4511
   Biowin6 (MITI Non-Linear Model):   0.4205
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7285
 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):  5.93 Pa (0.0445 mm Hg)
  Log Koa (Koawin est  ): 3.098
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.06E-007 
       Octanol/air (Koa) model:  3.08E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.83E-005 
       Mackay model           :  4.04E-005 
       Octanol/air (Koa) model:  2.46E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.7800 E-12 cm3/molecule-sec
      Half-Life =     0.291 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.490 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 2.94E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  201.3
      Log Koc:  2.304 

 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: -1.62 (expkow database)

 Volatilization from Water:
    Henry LC:  4.68E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1227  hours   (51.14 days)
    Half-Life from Model Lake : 1.347E+004  hours   (561.3 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.727           5.42         1000       
   Water     47.8            360          1000       
   Soil      51.4            720          1000       
   Sediment  0.0874          3.24e+003    0          
     Persistence Time: 345 hr

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