ChemSpider 2D Image | 4-[(4-Chlorophenyl)sulfanyl]-6-{[(4-chlorophenyl)sulfonyl]methyl}-2-methylpyrimidine | C18H14Cl2N2O2S2

4-[(4-Chlorophenyl)sulfanyl]-6-{[(4-chlorophenyl)sulfonyl]methyl}-2-methylpyrimidine

  • Molecular FormulaC18H14Cl2N2O2S2
  • Average mass425.352 Da
  • Monoisotopic mass423.987366 Da
  • ChemSpider ID1220886

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

4-[(4-Chlorophenyl)sulfanyl]-6-{[(4-chlorophenyl)sulfonyl]methyl}-2-methylpyrimidine [ACD/IUPAC Name]
4-[(4-Chlorophényl)sulfanyl]-6-{[(4-chlorophényl)sulfonyl]méthyl}-2-méthylpyrimidine [French] [ACD/IUPAC Name]
4-[(4-Chlorphenyl)sulfanyl]-6-{[(4-chlorphenyl)sulfonyl]methyl}-2-methylpyrimidin [German] [ACD/IUPAC Name]
Pyrimidine, 4-[[(4-chlorophenyl)sulfonyl]methyl]-6-[(4-chlorophenyl)thio]-2-methyl- [ACD/Index Name]
338960-45-5 [RN]
4-((4-CHLOROPHENYL)SULFANYL)-6-(((4-CHLOROPHENYL)SULFONYL)METHYL)-2-METHYLPYRIMIDINE
4-[(4-chlorobenzenesulfonyl)methyl]-6-[(4-chlorophenyl)sulfanyl]-2-methylpyrimidine
4-[(4-chlorophenyl)sulfonylmethyl]-6-[(4-chlorophenyl)thio]-2-methyl-pyrimidine
4-chlorophenyl {6-[(4-chlorophenyl)sulfanyl]-2-methyl-4-pyrimidinyl}methyl sulfone
4-CHLOROPHENYL(6-((4-CHLOROPHENYL)SULFANYL)-2-METHYL-4-PYRIMIDINYL)METHYL SULFONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000326227 [DBID]
SMR000170321 [DBID]
ZINC01392257 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 636.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 90.5±3.0 kJ/mol
    Flash Point: 338.4±31.5 °C
    Index of Refraction: 1.685
    Molar Refractivity: 107.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.57
    ACD/LogD (pH 5.5): 4.62
    ACD/BCF (pH 5.5): 1897.79
    ACD/KOC (pH 5.5): 7729.77
    ACD/LogD (pH 7.4): 4.62
    ACD/BCF (pH 7.4): 1897.79
    ACD/KOC (pH 7.4): 7729.78
    Polar Surface Area: 94 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 72.6±5.0 dyne/cm
    Molar Volume: 282.8±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-011  (Modified Grain method)
    Subcooled liquid VP: 2.38E-009 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):  0.4092
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0537 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.49E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.915E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -9.514  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.864
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2349
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7712  (months      )
   Biowin4 (Primary Survey Model) :   2.8349  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4812
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2064
 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):  3.17E-007 Pa (2.38E-009 mm Hg)
  Log Koa (Koawin est  ): 13.864
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.45 
       Octanol/air (Koa) model:  17.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.0037 E-12 cm3/molecule-sec
      Half-Life =     0.509 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.111 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.628E+005
      Log Koc:  5.212 

 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 = 2.651 (BCF = 447.4)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  7.49E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.612E+008  hours   (6.717E+006 days)
    Half-Life from Model Lake : 1.759E+009  hours   (7.328E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       0.0174          12.2         1000       
   Water     8.25            1.44e+003    1000       
   Soil      86              2.88e+003    1000       
   Sediment  5.73            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

    Click to predict properties on the Chemicalize site


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