ChemSpider 2D Image | 3-Fluoro-4-methoxy-4''-(methylsulfonyl)-1,1':2',1''-terphenyl | C20H17FO3S

3-Fluoro-4-methoxy-4''-(methylsulfonyl)-1,1':2',1''-terphenyl

  • Molecular FormulaC20H17FO3S
  • Average mass356.411 Da
  • Monoisotopic mass356.088257 Da
  • ChemSpider ID8721561

More details:

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

1,1':2',1''-Terphenyl, 3-fluoro-4-methoxy-4''-(methylsulfonyl)- [ACD/Index Name]
3-Fluor-4-methoxy-4''-(methylsulfonyl)-1,1':2',1''-terphenyl [German] [ACD/IUPAC Name]
3-Fluoro-4-methoxy-4''-(methylsulfonyl)-1,1':2',1''-terphenyl [ACD/IUPAC Name]
3-Fluoro-4-méthoxy-4''-(méthylsulfonyl)-1,1':2',1''-terphényl [French] [ACD/IUPAC Name]
2',1'']terphenyl
3-Fluoro-4''-methanesulfonyl-4-methoxy-[1,1'
3-Fluoro-4''-methanesulfonyl-4-methoxy-[1,1';2',1'']terphenyl

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

Density: 1.2±0.1 g/cm3
Boiling Point: 507.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 74.8±3.0 kJ/mol
Flash Point: 260.7±30.1 °C
Index of Refraction: 1.577
Molar Refractivity: 96.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 477.85
ACD/KOC (pH 5.5): 2880.32
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 477.85
ACD/KOC (pH 7.4): 2880.32
Polar Surface Area: 52 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 40.9±3.0 dyne/cm
Molar Volume: 290.0±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.36E-010  (Modified Grain method)
    Subcooled liquid VP: 3.13E-008 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):  1.046
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28565 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.90E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.506E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -7.797  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.167
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1002
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9465  (months      )
   Biowin4 (Primary Survey Model) :   3.4241  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0444
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1948
 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):  4.17E-006 Pa (3.13E-008 mm Hg)
  Log Koa (Koawin est  ): 12.167
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.719 
       Octanol/air (Koa) model:  0.361 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.966 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.9323 E-12 cm3/molecule-sec
      Half-Life =     1.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.923 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.05E+005
      Log Koc:  5.312 

 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 = 2.667 (BCF = 464)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  3.9E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.834E+006  hours   (1.181E+005 days)
    Half-Life from Model Lake : 3.092E+007  hours   (1.288E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       0.0532          25.8         1000       
   Water     8.4             1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  6.12            1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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