ChemSpider 2D Image | 4,6-Dimethyl-3-(phenylsulfonyl)-2-pyridinyl 2,6-difluorobenzoate | C20H15F2NO4S

4,6-Dimethyl-3-(phenylsulfonyl)-2-pyridinyl 2,6-difluorobenzoate

  • Molecular FormulaC20H15F2NO4S
  • Average mass403.399 Da
  • Monoisotopic mass403.068970 Da
  • ChemSpider ID1217802

More details:

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

2,6-Difluorobenzoate de 4,6-diméthyl-3-(phénylsulfonyl)-2-pyridinyle [French] [ACD/IUPAC Name]
4,6-Dimethyl-3-(phenylsulfonyl)-2-pyridinyl 2,6-difluorobenzoate [ACD/IUPAC Name]
4,6-Dimethyl-3-(phenylsulfonyl)-2-pyridinyl-2,6-difluorbenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 2,6-difluoro-, 4,6-dimethyl-3-(phenylsulfonyl)-2-pyridinyl ester [ACD/Index Name]
3-(benzenesulfonyl)-4,6-dimethylpyridin-2-yl 2,6-difluorobenzoate
4,6-dimethyl-3-(phenylsulfonyl)-2-pyridinyl 2,6-difluorobenzenecarboxylate
4,6-DIMETHYL-3-(PHENYLSULFONYL)-2-PYRIDINYL-2,6-DIFLUOROBENZENECARBOXYLATE
400082-23-7 [RN]
MFCD00665567 [MDL number]

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

ZINC01388264 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 576.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.3±3.0 kJ/mol
    Flash Point: 302.4±30.1 °C
    Index of Refraction: 1.583
    Molar Refractivity: 98.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.45
    ACD/LogD (pH 5.5): 3.73
    ACD/BCF (pH 5.5): 402.93
    ACD/KOC (pH 5.5): 2549.33
    ACD/LogD (pH 7.4): 3.73
    ACD/BCF (pH 7.4): 402.93
    ACD/KOC (pH 7.4): 2549.33
    Polar Surface Area: 82 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 49.0±3.0 dyne/cm
    Molar Volume: 295.4±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.18E-010  (Modified Grain method)
    Subcooled liquid VP: 3.07E-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):  1.197
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0381 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.410E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -10.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8074
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2922  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3707  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0139
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2648
 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):  4.09E-006 Pa (3.07E-008 mm Hg)
  Log Koa (Koawin est  ): 14.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.733 
       Octanol/air (Koa) model:  43.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.964 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.0338 E-12 cm3/molecule-sec
      Half-Life =     2.652 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    31.819 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    :  2.217E+005
      Log Koc:  5.346 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.080E-001  L/mol-sec
  Kb Half-Life at pH 8:      19.660  days   
  Kb Half-Life at pH 7:     196.599  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.354 (BCF = 225.8)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.116E+008  hours   (3.798E+007 days)
    Half-Life from Model Lake : 9.944E+009  hours   (4.144E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       8.98e-005       63.6         1000       
   Water     4.08            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  1.62            3.89e+004    0          
     Persistence Time: 8.09e+003 hr

    Click to predict properties on the Chemicalize site


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