ChemSpider 2D Image | 4,5-dimethyl-2-pyrimidinethiol | C6H8N2S

4,5-dimethyl-2-pyrimidinethiol

  • Molecular FormulaC6H8N2S
  • Average mass140.206 Da
  • Monoisotopic mass140.040817 Da
  • ChemSpider ID586550

More details:






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

2(1H)-Pyrimidinethione, 4,6-dimethyl- [ACD/Index Name]
22325-27-5 [RN]
4,5-dimethyl-2-pyrimidinethiol
4,6-Dimethyl-2(1H)-pyrimidinethione [ACD/IUPAC Name]
4,6-Diméthyl-2(1H)-pyrimidinethione [French] [ACD/IUPAC Name]
4,6-Dimethyl-2(1H)-pyrimidinthion [German] [ACD/IUPAC Name]
4,6-Dimethyl-2-mercaptopyrimidine
4,6-Dimethyl-2-thiolpyrimidine
4,6-dimethylpyrimidine-2(1H)-thione
4,6-Dimethylpyrimidine-2-thiol
More...

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

MFCD00006079 [DBID]
138010_ALDRICH [DBID]
A0458/0021138 [DBID]
CCRIS 4693 [DBID]
e2 [DBID]
MFCD00035555 [DBID]
NSC15491 [DBID]
NSC314273 [DBID]
NSC314274 [DBID]
ZINC00035775 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 267.3±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.5±3.0 kJ/mol
Flash Point: 115.4±28.2 °C
Index of Refraction: 1.580
Molar Refractivity: 40.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.19
ACD/LogD (pH 5.5): -0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.92
ACD/LogD (pH 7.4): -0.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.65
Polar Surface Area: 65 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 121.0±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000492  (Modified Grain method)
    Subcooled liquid VP: 0.00212 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):  303.9
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.411 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.21E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.987E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -1.764  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.624
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8909
   Biowin2 (Non-Linear Model)     :   0.9761
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8351  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8509  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4287
   Biowin6 (MITI Non-Linear Model):   0.3616
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0355
 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):  0.283 Pa (0.00212 mm Hg)
  Log Koa (Koawin est  ): 4.624
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E-005 
       Octanol/air (Koa) model:  1.03E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000383 
       Mackay model           :  0.000848 
       Octanol/air (Koa) model:  8.26E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.4433 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.112 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): 0.000616 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  41.93
      Log Koc:  1.623 

 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 = 1.499 (BCF = 31.58)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  0.000421 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.855  hours
    Half-Life from Model Lake :      130.4  hours   (5.435 days)

 Removal In Wastewater Treatment:
    Total removal:              19.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     4.12  percent
    Total to Air:               15.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.424           2.04         1000       
   Water     21.8            360          1000       
   Soil      77.5            720          1000       
   Sediment  0.282           3.24e+003    0          
     Persistence Time: 349 hr




                    

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