ChemSpider 2D Image | 4-Methylphenyl prop-2-yn-1-yl sulfone | C10H10O2S

4-Methylphenyl prop-2-yn-1-yl sulfone

  • Molecular FormulaC10H10O2S
  • Average mass194.250 Da
  • Monoisotopic mass194.040146 Da
  • ChemSpider ID76953

More details:

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

16192-07-7 [RN]
1-Methyl-4-(2-propin-1-ylsulfonyl)benzol [German] [ACD/IUPAC Name]
1-Methyl-4-(2-propyn-1-ylsulfonyl)benzene [ACD/IUPAC Name]
1-Méthyl-4-(2-propyn-1-ylsulfonyl)benzène [French] [ACD/IUPAC Name]
1-Methyl-4-(2-propynyl-sulphonyl)benzene
1-methyl-4-(prop-2-yn-1-ylsulfonyl)benzene
1-methyl-4-(prop-2-yne-1-sulfonyl)benzene
4-Methylphenyl prop-2-yn-1-yl sulfone
Benzene, 1-methyl-4-(2-propyn-1-ylsulfonyl)- [ACD/Index Name]
1-Methyl-4-(2-propynylsulfonyl)benzene
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 344.0±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.5±3.0 kJ/mol
    Flash Point: 197.5±20.6 °C
    Index of Refraction: 1.544
    Molar Refractivity: 51.9±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.52
    ACD/LogD (pH 5.5): 1.22
    ACD/BCF (pH 5.5): 5.02
    ACD/KOC (pH 5.5): 110.40
    ACD/LogD (pH 7.4): 1.22
    ACD/BCF (pH 7.4): 5.02
    ACD/KOC (pH 7.4): 110.40
    Polar Surface Area: 43 Å2
    Polarizability: 20.6±0.5 10-24cm3
    Surface Tension: 43.2±3.0 dyne/cm
    Molar Volume: 164.3±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) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000167  (Modified Grain method)
    Subcooled liquid VP: 0.000792 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):  3486
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1320.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.00E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.224E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -4.911  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.231
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7097
   Biowin2 (Non-Linear Model)     :   0.6958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6951  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4990  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2580
   Biowin6 (MITI Non-Linear Model):   0.1341
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1086
 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):  0.106 Pa (0.000792 mm Hg)
  Log Koa (Koawin est  ): 6.231
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.84E-005 
       Octanol/air (Koa) model:  4.18E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00103 
       Mackay model           :  0.00227 
       Octanol/air (Koa) model:  3.34E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.5095 E-12 cm3/molecule-sec
      Half-Life =     0.690 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.276 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00165 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  709.6
      Log Koc:  2.851 

 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 = 0.317 (BCF = 2.075)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  3E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2721  hours   (113.4 days)
    Half-Life from Model Lake : 2.981E+004  hours   (1242 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.855           16.5         1000       
   Water     43              900          1000       
   Soil      56.1            1.8e+003     1000       
   Sediment  0.0997          8.1e+003     0          
     Persistence Time: 704 hr

    Click to predict properties on the Chemicalize site


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