ChemSpider 2D Image | 1-(3,4-DIMETHOXYPHENYL)-3-((4-METHYLPHENYL)SULFONYL)-1-PROPANONE | C18H20O5S

1-(3,4-DIMETHOXYPHENYL)-3-((4-METHYLPHENYL)SULFONYL)-1-PROPANONE

  • Molecular FormulaC18H20O5S
  • Average mass348.413 Da
  • Monoisotopic mass348.103149 Da
  • ChemSpider ID3340790

More details:

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

1-(3,4-DIMETHOXYPHENYL)-3-((4-METHYLPHENYL)SULFONYL)-1-PROPANONE
1-(3,4-Dimethoxyphenyl)-3-[(4-methylphenyl)sulfonyl]-1-propanon [German] [ACD/IUPAC Name]
1-(3,4-Dimethoxyphenyl)-3-[(4-methylphenyl)sulfonyl]-1-propanone [ACD/IUPAC Name]
1-(3,4-Diméthoxyphényl)-3-[(4-méthylphényl)sulfonyl]-1-propanone [French] [ACD/IUPAC Name]
1-Propanone, 1-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)sulfonyl]- [ACD/Index Name]
477334-33-1 [RN]
MFCD03934767 [MDL number]
1-(3,4-dimethoxyphenyl)-3-(4-methylbenzenesulfonyl)propan-1-one
1-(3,4-Dimethoxyphenyl)-3-tosylpropan-1-one
JS-2564

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 553.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.4±3.0 kJ/mol
    Flash Point: 288.3±30.1 °C
    Index of Refraction: 1.549
    Molar Refractivity: 91.6±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.01
    ACD/LogD (pH 5.5): 2.70
    ACD/BCF (pH 5.5): 66.61
    ACD/KOC (pH 5.5): 702.89
    ACD/LogD (pH 7.4): 2.70
    ACD/BCF (pH 7.4): 66.61
    ACD/KOC (pH 7.4): 702.89
    Polar Surface Area: 78 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 43.2±3.0 dyne/cm
    Molar Volume: 287.9±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-009  (Modified Grain method)
    Subcooled liquid VP: 1.63E-007 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):  104.5
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.847 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.52E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.070E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -10.458  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.548
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9070
   Biowin2 (Non-Linear Model)     :   0.9359
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2156  (months      )
   Biowin4 (Primary Survey Model) :   3.4085  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3824
   Biowin6 (MITI Non-Linear Model):   0.1184
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3467
 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):  2.17E-005 Pa (1.63E-007 mm Hg)
  Log Koa (Koawin est  ): 12.548
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.138 
       Octanol/air (Koa) model:  0.867 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.833 
       Mackay model           :  0.917 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.1140 E-12 cm3/molecule-sec
      Half-Life =     0.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.613 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.875 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1380
      Log Koc:  3.140 

 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 = 0.067 (BCF = 1.167)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  8.52E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.283E+009  hours   (5.345E+007 days)
    Half-Life from Model Lake : 1.399E+010  hours   (5.83E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.77e-005       5.23         1000       
   Water     21.3            1.44e+003    1000       
   Soil      78.6            2.88e+003    1000       
   Sediment  0.0941          1.3e+004     0          
     Persistence Time: 1.98e+003 hr

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