ChemSpider 2D Image | 2,4-Dichloro-1-{[(4-methylphenyl)sulfonyl]methyl}benzene | C14H12Cl2O2S

2,4-Dichloro-1-{[(4-methylphenyl)sulfonyl]methyl}benzene

  • Molecular FormulaC14H12Cl2O2S
  • Average mass315.215 Da
  • Monoisotopic mass313.993500 Da
  • ChemSpider ID831968

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

2,4-Dichlor-1-{[(4-methylphenyl)sulfonyl]methyl}benzol [German] [ACD/IUPAC Name]
2,4-Dichloro-1-{[(4-methylphenyl)sulfonyl]methyl}benzene [ACD/IUPAC Name]
2,4-Dichloro-1-{[(4-méthylphényl)sulfonyl]méthyl}benzène [French] [ACD/IUPAC Name]
Benzene, 2,4-dichloro-1-[[(4-methylphenyl)sulfonyl]methyl]- [ACD/Index Name]
1-{[(2,4-dichlorophenyl)methyl]sulfonyl}-4-methylbenzene
2,4-Dichloro-1-(toluene-4-sulfonylmethyl)-benzene
2,4-dichloro-1-[(4-methylphenyl)sulfonylmethyl]benzene
2,4-dichlorobenzyl 4-methylphenyl sulfone
672934-72-4 [RN]
AC1LINNM
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/42409881 [DBID]
ZINC00566884 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 479.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 71.5±3.0 kJ/mol
    Flash Point: 243.6±28.7 °C
    Index of Refraction: 1.598
    Molar Refractivity: 79.2±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.01
    ACD/LogD (pH 5.5): 4.19
    ACD/BCF (pH 5.5): 904.86
    ACD/KOC (pH 5.5): 4549.07
    ACD/LogD (pH 7.4): 4.19
    ACD/BCF (pH 7.4): 904.86
    ACD/KOC (pH 7.4): 4549.07
    Polar Surface Area: 43 Å2
    Polarizability: 31.4±0.5 10-24cm3
    Surface Tension: 47.6±3.0 dyne/cm
    Molar Volume: 232.1±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-007  (Modified Grain method)
    Subcooled liquid VP: 3.91E-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):  3.108
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9664 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.10E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.322E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -5.603  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.713
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2873
   Biowin2 (Non-Linear Model)     :   0.0072
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0145  (months      )
   Biowin4 (Primary Survey Model) :   2.9937  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1700
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0156
 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):  0.000521 Pa (3.91E-006 mm Hg)
  Log Koa (Koawin est  ): 9.713
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00575 
       Octanol/air (Koa) model:  0.00127 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.172 
       Mackay model           :  0.315 
       Octanol/air (Koa) model:  0.0921 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.6850 E-12 cm3/molecule-sec
      Half-Life =     1.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.253 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.244 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.247E+004
      Log Koc:  4.352 

 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 = 2.462 (BCF = 289.9)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  6.1E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.704E+004  hours   (710.1 days)
    Half-Life from Model Lake : 1.861E+005  hours   (7753 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       0.187           26.5         1000       
   Water     10              1.44e+003    1000       
   Soil      85.9            2.88e+003    1000       
   Sediment  3.93            1.3e+004     0          
     Persistence Time: 2.35e+003 hr

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