ChemSpider 2D Image | 2,4-Dimethylphenyl methyl sulfone | C9H12O2S

2,4-Dimethylphenyl methyl sulfone

  • Molecular FormulaC9H12O2S
  • Average mass184.255 Da
  • Monoisotopic mass184.055801 Da
  • ChemSpider ID2039373

More details:






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

2,4-Dimethyl-1-(methylsulfonyl)benzene [ACD/IUPAC Name]
2,4-Diméthyl-1-(méthylsulfonyl)benzène [French] [ACD/IUPAC Name]
2,4-Dimethyl-1-(methylsulfonyl)benzol [German] [ACD/IUPAC Name]
2,4-Dimethylphenyl methyl sulfone
Benzene, 2,4-dimethyl-1-(methylsulfonyl)- [ACD/Index Name]
[6462-28-8]
1-methanesulfonyl-2,4-dimethylbenzene
2,4-Dimethyl-1-(Methylsulfonyl)benzene (en)
2,4-dimethyl-1-methylsulfonylbenzene
2,4-Dimethylphenylmethylsulfone
More...

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-23144]
    • Safety:

      20/21/22 Novochemy [NC-23144]
      20/21/36/37/39 Novochemy [NC-23144]
      GHS07; GHS09 Novochemy [NC-23144]
      H332; H403 Novochemy [NC-23144]
      P332+P313; P305+P351+P338 Novochemy [NC-23144]
      R22 Novochemy [NC-23144]
      Warning Novochemy [NC-23144]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 327.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.7±3.0 kJ/mol
Flash Point: 183.2±20.6 °C
Index of Refraction: 1.516
Molar Refractivity: 49.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.42
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 8.21
ACD/KOC (pH 5.5): 157.06
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 8.21
ACD/KOC (pH 7.4): 157.06
Polar Surface Area: 43 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 35.6±3.0 dyne/cm
Molar Volume: 163.8±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) =  1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000661  (Modified Grain method)
    Subcooled liquid VP: 0.00221 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):  2017
       log Kow used: 1.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2259.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.945E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (KowWin est)
  Log Kaw used:  -4.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.867
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7692
   Biowin2 (Non-Linear Model)     :   0.8244
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6423  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4448  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2720
   Biowin6 (MITI Non-Linear Model):   0.1419
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2733
 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):  0.295 Pa (0.00221 mm Hg)
  Log Koa (Koawin est  ): 5.867
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E-005 
       Octanol/air (Koa) model:  1.81E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000368 
       Mackay model           :  0.000814 
       Octanol/air (Koa) model:  1.45E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.1739 E-12 cm3/molecule-sec
      Half-Life =     2.563 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.751 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000591 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  320.2
      Log Koc:  2.505 

 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 = 0.576 (BCF = 3.769)
       log Kow used: 1.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      524.2  hours   (21.84 days)
    Half-Life from Model Lake :       5833  hours   (243 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.11            61.5         1000       
   Water     37.1            900          1000       
   Soil      60.7            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 747 hr




                    

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