ChemSpider 2D Image | MFCD00094906 | C13H12O2S

MFCD00094906

  • Molecular FormulaC13H12O2S
  • Average mass232.298 Da
  • Monoisotopic mass232.055801 Da
  • ChemSpider ID535392

More details:

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

1-Methyl-2-(phenylsulfonyl)benzene [ACD/IUPAC Name]
1-Méthyl-2-(phénylsulfonyl)benzène [French] [ACD/IUPAC Name]
1-methyl-2-(phenylsulfonyl)benzene|PHENYL O-TOLYL SULFONE
1-Methyl-2-(phenylsulfonyl)benzol [German] [ACD/IUPAC Name]
2-Methylphenyl phenyl sulfone
7018-84-0 [RN]
Benzene, 1-methyl-2-(phenylsulfonyl)- [ACD/Index Name]
MFCD00094906
1-(benzenesulfonyl)-2-methylbenzene
26446-74-2 [RN]
More...

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

AE-848/30709001 [DBID]
ZINC00348820 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 394.1±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 61.9±3.0 kJ/mol
Flash Point: 236.0±14.7 °C
Index of Refraction: 1.583
Molar Refractivity: 64.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.86
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 53.95
ACD/KOC (pH 5.5): 604.45
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 53.95
ACD/KOC (pH 7.4): 604.45
Polar Surface Area: 43 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 194.1±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.94E-006  (Modified Grain method)
    Subcooled liquid VP: 5.98E-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):  59.86
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9902 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.75E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.033E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -4.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.099
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8197
   Biowin2 (Non-Linear Model)     :   0.8896
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6330  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4489  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1365
   Biowin6 (MITI Non-Linear Model):   0.0578
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1764
 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):  0.00797 Pa (5.98E-005 mm Hg)
  Log Koa (Koawin est  ): 8.099
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000376 
       Octanol/air (Koa) model:  3.08E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0134 
       Mackay model           :  0.0292 
       Octanol/air (Koa) model:  0.00246 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6411 E-12 cm3/molecule-sec
      Half-Life =     6.517 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    78.209 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0213 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4800
      Log Koc:  3.681 

 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 = 1.729 (BCF = 53.56)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.75E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3246  hours   (135.3 days)
    Half-Life from Model Lake : 3.554E+004  hours   (1481 days)

 Removal In Wastewater Treatment:
    Total removal:               7.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       1.01            156          1000       
   Water     15.5            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  0.496           8.1e+003     0          
     Persistence Time: 1.35e+003 hr

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