ChemSpider 2D Image | MFCD00127898 | C6H8N2OS

MFCD00127898

  • Molecular FormulaC6H8N2OS
  • Average mass156.206 Da
  • Monoisotopic mass156.035736 Da
  • ChemSpider ID205833

More details:

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

4(1H)-pyrimidinone, 6-methyl-2-(methylthio)-
4(3H)-Pyrimidinone, 6-methyl-2-(methylthio)-
4-Hydroxy-6-methyl-2-methylthiopyrimidine
4-pyrimidinol, 6-methyl-2-(methylthio)- [ACD/Index Name]
6328-58-1 [RN]
6-Methyl-2-(methylsulfanyl)-4-pyrimidinol [German] [ACD/IUPAC Name]
6-Methyl-2-(methylsulfanyl)-4-pyrimidinol [ACD/IUPAC Name]
6-Méthyl-2-(méthylsulfanyl)-4-pyrimidinol [French] [ACD/IUPAC Name]
6-Methyl-2-(methylsulfanyl)pyrimidin-4(1H)-one
6-Methyl-2-(methylsulfanyl)pyrimidin-4(3H)-one
More...

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

CCRIS 4693 [DBID]
Enamine_001117 [DBID]
NSC193525 [DBID]
NSC37678 [DBID]
NSC43815 [DBID]
ZINC00039515 [DBID]
ZINC03864720 [DBID]
ZINC05182359 [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: 315.5±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.9±3.0 kJ/mol
Flash Point: 144.6±22.3 °C
Index of Refraction: 1.606
Molar Refractivity: 41.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.68
ACD/LogD (pH 5.5): 0.71
ACD/BCF (pH 5.5): 1.80
ACD/KOC (pH 5.5): 45.81
ACD/LogD (pH 7.4): 0.57
ACD/BCF (pH 7.4): 1.31
ACD/KOC (pH 7.4): 33.22
Polar Surface Area: 71 Å2
Polarizability: 16.3±0.5 10-24cm3
Surface Tension: 66.4±5.0 dyne/cm
Molar Volume: 119.4±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) =  0.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-006  (Modified Grain method)
    Subcooled liquid VP: 1.92E-005 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):  4.844e+004
       log Kow used: 0.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9323e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.90E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.261E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.20  (KowWin est)
  Log Kaw used:  -9.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.593
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6732
   Biowin2 (Non-Linear Model)     :   0.6880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8540  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6224  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2544
   Biowin6 (MITI Non-Linear Model):   0.1283
 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):  0.00256 Pa (1.92E-005 mm Hg)
  Log Koa (Koawin est  ): 9.593
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00117 
       Octanol/air (Koa) model:  0.000962 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0406 
       Mackay model           :  0.0857 
       Octanol/air (Koa) model:  0.0714 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.1458 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.525 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): 0.0632 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  766.6
      Log Koc:  2.885 

 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: 0.20 (estimated)

 Volatilization from Water:
    Henry LC:  9.9E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.391E+007  hours   (3.08E+006 days)
    Half-Life from Model Lake : 8.063E+008  hours   (3.36E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000242        2.71         1000       
   Water     38.2            360          1000       
   Soil      61.8            720          1000       
   Sediment  0.0709          3.24e+003    0          
     Persistence Time: 584 hr

Click to predict properties on the Chemicalize site


Advertisement