ChemSpider 2D Image | p-Anisyl methyl sulfone | C8H10O3S

p-Anisyl methyl sulfone

  • Molecular FormulaC8H10O3S
  • Average mass186.228 Da
  • Monoisotopic mass186.035065 Da
  • ChemSpider ID121612

More details:

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

1-Methanesulfonyl-4-methoxy-benzene
1-Methoxy-4-(methylsulfonyl)benzene [ACD/IUPAC Name]
1-Méthoxy-4-(méthylsulfonyl)benzène [French] [ACD/IUPAC Name]
1-Methoxy-4-(methylsulfonyl)benzol [German] [ACD/IUPAC Name]
3517-90-6 [RN]
4-Methoxyphenyl methyl sulfone
Anisole, p- (methylsulfonyl)-
Anisole, p-(methylsulfonyl)-
Benzene, 1-methoxy-4- (methylsulfonyl)-
Benzene, 1-methoxy-4-(methylsulfonyl)- [ACD/Index Name]
More...

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

NSC87355 [DBID]
ZINC00394759 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 341.1±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.2±3.0 kJ/mol
Flash Point: 160.1±25.7 °C
Index of Refraction: 1.512
Molar Refractivity: 46.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.75
ACD/LogD (pH 5.5): 0.78
ACD/BCF (pH 5.5): 2.30
ACD/KOC (pH 5.5): 63.24
ACD/LogD (pH 7.4): 0.78
ACD/BCF (pH 7.4): 2.30
ACD/KOC (pH 7.4): 63.24
Polar Surface Area: 52 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 36.7±3.0 dyne/cm
Molar Volume: 155.2±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) =  0.64
    Log Kow (Exper. database match) =  0.76
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000645  (Modified Grain method)
    Subcooled liquid VP: 0.00214 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):  1.152e+004
       log Kow used: 0.76 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12075 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.38E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.372E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.76  (exp database)
  Log Kaw used:  -5.520  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.280
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7908
   Biowin2 (Non-Linear Model)     :   0.9317
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7295  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6562  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3870
   Biowin6 (MITI Non-Linear Model):   0.2673
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4732
 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):  0.285 Pa (0.00214 mm Hg)
  Log Koa (Koawin est  ): 6.280
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E-005 
       Octanol/air (Koa) model:  4.68E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00038 
       Mackay model           :  0.00084 
       Octanol/air (Koa) model:  3.74E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.4879 E-12 cm3/molecule-sec
      Half-Life =     1.649 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.783 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00061 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  85.12
      Log Koc:  1.930 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.76 (expkow database)

 Volatilization from Water:
    Henry LC:  7.38E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.083E+004  hours   (451.2 days)
    Half-Life from Model Lake : 1.182E+005  hours   (4926 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.713           39.6         1000       
   Water     45.5            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.0924          8.1e+003     0          
     Persistence Time: 827 hr

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