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Search term: MF = 'C_{18}H_{18}F_{2}N_{2}O_{3}S'
ChemSpider 2D Image | 4-Fluoro-N-(3-fluoro-4-methylphenyl)-3-(1-pyrrolidinylsulfonyl)benzamide | C18H18F2N2O3S

4-Fluoro-N-(3-fluoro-4-methylphenyl)-3-(1-pyrrolidinylsulfonyl)benzamide

  • Molecular FormulaC18H18F2N2O3S
  • Average mass380.409 Da
  • Monoisotopic mass380.100616 Da
  • ChemSpider ID3321916

More details:

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

4-Fluor-N-(3-fluor-4-methylphenyl)-3-(1-pyrrolidinylsulfonyl)benzamid [German] [ACD/IUPAC Name]
4-Fluoro-N-(3-fluoro-4-methylphenyl)-3-(1-pyrrolidinylsulfonyl)benzamide [ACD/IUPAC Name]
4-Fluoro-N-(3-fluoro-4-méthylphényl)-3-(1-pyrrolidinylsulfonyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-fluoro-N-(3-fluoro-4-methylphenyl)-3-(1-pyrrolidinylsulfonyl)- [ACD/Index Name]
422546-75-6 [RN]
4-fluoro-N-(3-fluoro-4-methylphenyl)-3-(pyrrolidin-1-ylsulfonyl)benzamide
4-fluoro-N-(3-fluoro-4-methylphenyl)-3-(pyrrolidine-1-sulfonyl)benzamide
4-fluoro-N-(3-fluoro-4-methylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide

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

EU-0096209 [DBID]
IFLab1_004272 [DBID]
ZINC03022947 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.611
    Molar Refractivity: 93.9±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.52
    ACD/LogD (pH 5.5): 3.39
    ACD/BCF (pH 5.5): 222.91
    ACD/KOC (pH 5.5): 1668.80
    ACD/LogD (pH 7.4): 3.39
    ACD/BCF (pH 7.4): 222.91
    ACD/KOC (pH 7.4): 1668.74
    Polar Surface Area: 75 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 55.6±3.0 dyne/cm
    Molar Volume: 270.6±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.38E-011  (Modified Grain method)
    Subcooled liquid VP: 3.66E-009 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):  3.599
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8834 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.39E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.310E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -10.657  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.227
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7887
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4156  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4627  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0885
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1562
 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):  4.88E-007 Pa (3.66E-009 mm Hg)
  Log Koa (Koawin est  ): 14.227
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.15 
       Octanol/air (Koa) model:  41.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.1623 E-12 cm3/molecule-sec
      Half-Life =     0.304 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.650 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.073E+004
      Log Koc:  4.031 

 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 = 2.051 (BCF = 112.4)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  5.39E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.119E+009  hours   (8.828E+007 days)
    Half-Life from Model Lake : 2.311E+010  hours   (9.63E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       0.000349        7.3          1000       
   Water     4.67            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.618           3.89e+004    0          
     Persistence Time: 7.65e+003 hr

    Click to predict properties on the Chemicalize site


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