Found 32 results

Search term: MF = 'C_{12}H_{10}Cl_{2}N_{2}S_{2}'
ChemSpider 2D Image | 4-[(2,4-Dichlorobenzyl)sulfanyl]-2-(methylsulfanyl)pyrimidine | C12H10Cl2N2S2

4-[(2,4-Dichlorobenzyl)sulfanyl]-2-(methylsulfanyl)pyrimidine

  • Molecular FormulaC12H10Cl2N2S2
  • Average mass317.257 Da
  • Monoisotopic mass315.966248 Da
  • ChemSpider ID893765

More details:

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

4-[(2,4-Dichlorbenzyl)sulfanyl]-2-(methylsulfanyl)pyrimidin [German] [ACD/IUPAC Name]
4-[(2,4-Dichlorobenzyl)sulfanyl]-2-(methylsulfanyl)pyrimidine [ACD/IUPAC Name]
4-[(2,4-Dichlorobenzyl)sulfanyl]-2-(méthylsulfanyl)pyrimidine [French] [ACD/IUPAC Name]
Pyrimidine, 4-[[(2,4-dichlorophenyl)methyl]thio]-2-(methylthio)- [ACD/Index Name]
29124-55-8 [RN]
353260-42-1 [RN]
4-[(2,4-dichlorophenyl)methylsulfanyl]-2-methylsulfanylpyrimidine
AC1LKBFC
AGN-PC-0JZPXD
AI-204/31717013
More...

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 460.7±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.4±3.0 kJ/mol
    Flash Point: 232.4±27.3 °C
    Index of Refraction: 1.673
    Molar Refractivity: 82.0±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.65
    ACD/LogD (pH 5.5): 4.61
    ACD/BCF (pH 5.5): 1892.07
    ACD/KOC (pH 5.5): 7713.07
    ACD/LogD (pH 7.4): 4.61
    ACD/BCF (pH 7.4): 1892.10
    ACD/KOC (pH 7.4): 7713.18
    Polar Surface Area: 76 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 67.2±5.0 dyne/cm
    Molar Volume: 218.7±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) =  5.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-007  (Modified Grain method)
    Subcooled liquid VP: 5.12E-006 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):  0.4004
       log Kow used: 5.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1239 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.054E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.14  (KowWin est)
  Log Kaw used:  -5.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.308
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2317
   Biowin2 (Non-Linear Model)     :   0.0040
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0849  (months      )
   Biowin4 (Primary Survey Model) :   3.0593  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2335
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5325
 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):  0.000683 Pa (5.12E-006 mm Hg)
  Log Koa (Koawin est  ): 10.308
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00439 
       Octanol/air (Koa) model:  0.00499 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.137 
       Mackay model           :  0.26 
       Octanol/air (Koa) model:  0.285 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.0813 E-12 cm3/molecule-sec
      Half-Life =     0.561 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.727 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.199 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.892E+004
      Log Koc:  4.277 

 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 = 3.254 (BCF = 1795)
       log Kow used: 5.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6284  hours   (261.8 days)
    Half-Life from Model Lake :  6.87E+004  hours   (2863 days)

 Removal In Wastewater Treatment:
    Total removal:              81.68  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.97  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       0.157           13.5         1000       
   Water     7.23            1.44e+003    1000       
   Soil      62.8            2.88e+003    1000       
   Sediment  29.8            1.3e+004     0          
     Persistence Time: 2.66e+003 hr

    Click to predict properties on the Chemicalize site


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