ChemSpider 2D Image | MFCD00090540 | C14H14O2S

MFCD00090540

  • Molecular FormulaC14H14O2S
  • Average mass246.325 Da
  • Monoisotopic mass246.071457 Da
  • ChemSpider ID190028

More details:

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

1-(Benzylsulfonyl)-4-methylbenzene [ACD/IUPAC Name]
1-(Benzylsulfonyl)-4-méthylbenzène [French] [ACD/IUPAC Name]
1-(Benzylsulfonyl)-4-methylbenzol [German] [ACD/IUPAC Name]
5395-20-0 [RN]
Benzene, 1-methyl-4-[(phenylmethyl)sulfonyl]- [ACD/Index Name]
BENZYL P-TOLYL SULFONE
MFCD00090540
1-benzylsulfonyl-4-methylbenzene
1-Methyl-4-phenylmethanesulfonyl-benzene
1-METHYL-4-PHENYLMETHANESULFONYLBENZENE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC227 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 429.3±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 264.5±19.4 °C
Index of Refraction: 1.583
Molar Refractivity: 69.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.81
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 80.12
ACD/KOC (pH 5.5): 802.25
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 80.12
ACD/KOC (pH 7.4): 802.25
Polar Surface Area: 43 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 208.2±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.03E-006  (Modified Grain method)
    Subcooled liquid VP: 3.15E-005 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):  97.22
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.184 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.010E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -5.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.163
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8130
   Biowin2 (Non-Linear Model)     :   0.8684
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6020  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4287  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0390
   Biowin6 (MITI Non-Linear Model):   0.0348
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1837
 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):  0.0042 Pa (3.15E-005 mm Hg)
  Log Koa (Koawin est  ): 8.163
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000714 
       Octanol/air (Koa) model:  3.57E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0252 
       Mackay model           :  0.0541 
       Octanol/air (Koa) model:  0.00285 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.3545 E-12 cm3/molecule-sec
      Half-Life =     0.801 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.611 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0396 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8391
      Log Koc:  3.924 

 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 = 1.470 (BCF = 29.5)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8280  hours   (345 days)
    Half-Life from Model Lake : 9.046E+004  hours   (3769 days)

 Removal In Wastewater Treatment:
    Total removal:               4.43  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.387           19.2         1000       
   Water     17.4            900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  0.268           8.1e+003     0          
     Persistence Time: 1.25e+003 hr

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