ChemSpider 2D Image | 1-Methyl-4-[(2-methyl-3-buten-2-yl)sulfonyl]benzene | C12H16O2S

1-Methyl-4-[(2-methyl-3-buten-2-yl)sulfonyl]benzene

  • Molecular FormulaC12H16O2S
  • Average mass224.319 Da
  • Monoisotopic mass224.087097 Da
  • ChemSpider ID787246

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

1-Methyl-4-[(2-methyl-3-buten-2-yl)sulfonyl]benzene [ACD/IUPAC Name]
1-Méthyl-4-[(2-méthyl-3-butén-2-yl)sulfonyl]benzène [French] [ACD/IUPAC Name]
1-Methyl-4-[(2-methyl-3-buten-2-yl)sulfonyl]benzol [German] [ACD/IUPAC Name]
Benzene, 1-[(1,1-dimethyl-2-propen-1-yl)sulfonyl]-4-methyl- [ACD/Index Name]
1-[(1,1-dimethyl-2-propenyl)sulfonyl]-4-methylbenzene
1-methyl-4-(2-methylbut-3-en-2-ylsulfonyl)benzene
72863-21-9 [RN]
AC1LI7IX
AGN-PC-0JXSZH
BENZENE, 1-[(1,1-DIMETHYL-2-PROPENYL)SULFONYL]-4-METHYL-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-803/12478002 [DBID]
ZINC00478204 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 348.7±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.0±3.0 kJ/mol
    Flash Point: 187.1±18.6 °C
    Index of Refraction: 1.517
    Molar Refractivity: 63.1±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.56
    ACD/LogD (pH 5.5): 2.61
    ACD/BCF (pH 5.5): 57.08
    ACD/KOC (pH 5.5): 629.34
    ACD/LogD (pH 7.4): 2.61
    ACD/BCF (pH 7.4): 57.08
    ACD/KOC (pH 7.4): 629.34
    Polar Surface Area: 43 Å2
    Polarizability: 25.0±0.5 10-24cm3
    Surface Tension: 34.9±3.0 dyne/cm
    Molar Volume: 208.7±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000103  (Modified Grain method)
    Subcooled liquid VP: 0.000524 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):  125.8
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  166.97 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Sulfones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.417E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -3.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.715
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5115
   Biowin2 (Non-Linear Model)     :   0.2104
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4165  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3021  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2061
   Biowin6 (MITI Non-Linear Model):   0.0667
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6314
 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):  0.0699 Pa (0.000524 mm Hg)
  Log Koa (Koawin est  ): 6.715
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.29E-005 
       Octanol/air (Koa) model:  1.27E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00155 
       Mackay model           :  0.00342 
       Octanol/air (Koa) model:  0.000102 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.8588 E-12 cm3/molecule-sec
      Half-Life =     0.384 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.607 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00249 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1777
      Log Koc:  3.250 

 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 = 1.477 (BCF = 29.98)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  3.19E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      276.4  hours   (11.52 days)
    Half-Life from Model Lake :       3141  hours   (130.9 days)

 Removal In Wastewater Treatment:
    Total removal:               4.65  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.36  percent
    Total to Air:                0.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.384           8.7          1000       
   Water     20.3            900          1000       
   Soil      79              1.8e+003     1000       
   Sediment  0.32            8.1e+003     0          
     Persistence Time: 991 hr

    Click to predict properties on the Chemicalize site


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