ChemSpider 2D Image | 4,6-Dichloro-2-Methylthio Pyrimidine | C6H7ClN2S

4,6-Dichloro-2-Methylthio Pyrimidine

  • Molecular FormulaC6H7ClN2S
  • Average mass174.651 Da
  • Monoisotopic mass174.001846 Da
  • ChemSpider ID210753

More details:

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

17119-73-2 [RN]
4,6-Dichloro-2-Methylthio Pyrimidine
4-Chlor-6-methyl-2-(methylsulfanyl)pyrimidin [German] [ACD/IUPAC Name]
4-Chloro-6-methyl-2-(methylsulfanyl)pyrimidine [ACD/IUPAC Name]
4-Chloro-6-méthyl-2-(méthylsulfanyl)pyrimidine [French] [ACD/IUPAC Name]
4-Chloro-6-methyl-2-(methylthio)pyrimidine
4-Chloro-6-Methyl-2-Methylthiopyrimidine
MFCD00023233 [MDL number]
Pyrimidine, 4-chloro-6-methyl-2-(methylthio)- [ACD/Index Name]
4,6-Dichloro-2-methylthiopyrimidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
NSC48354 [DBID]
ZINC00393604 [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: 266.2±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.4±3.0 kJ/mol
    Flash Point: 114.8±21.8 °C
    Index of Refraction: 1.581
    Molar Refractivity: 44.4±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.27
    ACD/LogD (pH 5.5): 1.99
    ACD/BCF (pH 5.5): 19.24
    ACD/KOC (pH 5.5): 288.94
    ACD/LogD (pH 7.4): 1.99
    ACD/BCF (pH 7.4): 19.24
    ACD/KOC (pH 7.4): 288.94
    Polar Surface Area: 51 Å2
    Polarizability: 17.6±0.5 10-24cm3
    Surface Tension: 54.7±5.0 dyne/cm
    Molar Volume: 133.3±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  254.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00931  (Modified Grain method)
    Subcooled liquid VP: 0.0207 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):  667.5
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2305.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.205E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -2.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.425
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5366
   Biowin2 (Non-Linear Model)     :   0.2871
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5318  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3619  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2488
   Biowin6 (MITI Non-Linear Model):   0.0921
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1130
 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):  2.76 Pa (0.0207 mm Hg)
  Log Koa (Koawin est  ): 4.425
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E-006 
       Octanol/air (Koa) model:  6.53E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.93E-005 
       Mackay model           :  8.69E-005 
       Octanol/air (Koa) model:  5.23E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.9199 E-12 cm3/molecule-sec
      Half-Life =     2.729 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    32.743 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.31E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  147.2
      Log Koc:  2.168 

 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 = 1.051 (BCF = 11.25)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  0.000171 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.873  hours
    Half-Life from Model Lake :      174.9  hours   (7.287 days)

 Removal In Wastewater Treatment:
    Total removal:              10.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.35  percent
    Total to Air:                7.68  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.23            65.5         1000       
   Water     24.7            900          1000       
   Soil      69.9            1.8e+003     1000       
   Sediment  0.137           8.1e+003     0          
     Persistence Time: 561 hr

    Click to predict properties on the Chemicalize site


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