ChemSpider 2D Image | 5-[(2,6-Difluorophenyl)sulfamoyl]-2-methylbenzamide | C14H12F2N2O3S

5-[(2,6-Difluorophenyl)sulfamoyl]-2-methylbenzamide

  • Molecular FormulaC14H12F2N2O3S
  • Average mass326.319 Da
  • Monoisotopic mass326.053680 Da
  • ChemSpider ID4963066

More details:

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

5-[(2,6-Difluorophenyl)sulfamoyl]-2-methylbenzamide [ACD/IUPAC Name]
5-[(2,6-Difluorophényl)sulfamoyl]-2-méthylbenzamide [French] [ACD/IUPAC Name]
5-[(2,6-Difluorphenyl)sulfamoyl]-2-methylbenzamid [German] [ACD/IUPAC Name]
Benzamide, 5-[[(2,6-difluorophenyl)amino]sulfonyl]-2-methyl- [ACD/Index Name]
5-(2,6-Difluoro-phenylsulfamoyl)-2-methyl-benzamide
5-{[(2,6-difluorophenyl)amino]sulfonyl}-2-methylbenzamide
879583-44-5 [RN]

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

ZINC04835006 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 437.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.4±3.0 kJ/mol
    Flash Point: 218.1±31.5 °C
    Index of Refraction: 1.612
    Molar Refractivity: 77.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.93
    ACD/LogD (pH 5.5): 1.75
    ACD/BCF (pH 5.5): 12.57
    ACD/KOC (pH 5.5): 212.70
    ACD/LogD (pH 7.4): 1.58
    ACD/BCF (pH 7.4): 8.40
    ACD/KOC (pH 7.4): 142.15
    Polar Surface Area: 98 Å2
    Polarizability: 30.6±0.5 10-24cm3
    Surface Tension: 57.6±3.0 dyne/cm
    Molar Volume: 221.9±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) =  1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.81E-010  (Modified Grain method)
    Subcooled liquid VP: 4.31E-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):  376.8
       log Kow used: 1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.231 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.481E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (KowWin est)
  Log Kaw used:  -11.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.820
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7630
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5351  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5408  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0065
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6761
 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):  5.75E-006 Pa (4.31E-008 mm Hg)
  Log Koa (Koawin est  ): 12.820
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.522 
       Octanol/air (Koa) model:  1.62 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.95 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.1404 E-12 cm3/molecule-sec
      Half-Life =     1.314 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.767 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1516
      Log Koc:  3.181 

 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 = 0.524 (BCF = 3.345)
       log Kow used: 1.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.345E+009  hours   (3.06E+008 days)
    Half-Life from Model Lake : 8.012E+010  hours   (3.338E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       2.64e-005       31.5         1000       
   Water     35              4.32e+003    1000       
   Soil      64.9            8.64e+003    1000       
   Sediment  0.0967          3.89e+004    0          
     Persistence Time: 2.18e+003 hr

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