ChemSpider 2D Image | 4,6-dimethylpyrimidin-2-ol | C6H8N2O

4,6-dimethylpyrimidin-2-ol

  • Molecular FormulaC6H8N2O
  • Average mass124.141 Da
  • Monoisotopic mass124.063660 Da
  • ChemSpider ID9136

More details:

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

108-79-2 [RN]
2(1H)-Pyrimidinone, 4,6-dimethyl- [ACD/Index Name]
203-617-5 [EINECS]
2-hydroxy-4,6-dimethylpyrimidine
4,6-dimethyl-1,2-dihydropyrimidin-2-one
4,6-dimethyl-1H-pyrimidin-2-one
4,6-Dimethyl-2(1H)-pyrimidinon [German] [ACD/IUPAC Name]
4,6-Dimethyl-2(1H)-pyrimidinone [ACD/IUPAC Name]
4,6-Diméthyl-2(1H)-pyrimidinone [French] [ACD/IUPAC Name]
4,6-Dimethylpyrimidin-2(1H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

HG0CBN4V9F [DBID]
AIDS020782 [DBID]
AIDS-020782 [DBID]
AK-830/25033020 [DBID]
CCRIS 4693 [DBID]
NSC2030 [DBID]
UNII:HG0CBN4V9F [DBID]
ZINC00039514 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 314.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.8±3.0 kJ/mol
Flash Point: 144.0±28.7 °C
Index of Refraction: 1.549
Molar Refractivity: 34.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.84
ACD/LogD (pH 5.5): -0.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.86
ACD/LogD (pH 7.4): -0.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.87
Polar Surface Area: 46 Å2
Polarizability: 13.5±0.5 10-24cm3
Surface Tension: 51.2±3.0 dyne/cm
Molar Volume: 106.9±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) =  1.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  271.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00303  (Modified Grain method)
    Subcooled liquid VP: 0.0088 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):  1.247e+004
       log Kow used: 1.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64989 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.73E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.969E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.04  (KowWin est)
  Log Kaw used:  -4.400  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.440
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6884
   Biowin2 (Non-Linear Model)     :   0.7766
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9248  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6686  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3498
   Biowin6 (MITI Non-Linear Model):   0.2707
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6034
 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):  1.17 Pa (0.0088 mm Hg)
  Log Koa (Koawin est  ): 5.440
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.56E-006 
       Octanol/air (Koa) model:  6.76E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.23E-005 
       Mackay model           :  0.000205 
       Octanol/air (Koa) model:  5.41E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.4433 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.402 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): 0.000148 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  528.1
      Log Koc:  2.723 

 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 = 0.103 (BCF = 1.266)
       log Kow used: 1.04 (estimated)

 Volatilization from Water:
    Henry LC:  9.73E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      671.6  hours   (27.98 days)
    Half-Life from Model Lake :       7420  hours   (309.2 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.542           4.01         1000       
   Water     43.6            360          1000       
   Soil      55.7            720          1000       
   Sediment  0.0881          3.24e+003    0          
     Persistence Time: 357 hr

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