ChemSpider 2D Image | N-[2-(Dibutylsulfamoyl)ethyl]-2,3,4,5,6-pentafluorobenzamide | C17H23F5N2O3S

N-[2-(Dibutylsulfamoyl)ethyl]-2,3,4,5,6-pentafluorobenzamide

  • Molecular FormulaC17H23F5N2O3S
  • Average mass430.433 Da
  • Monoisotopic mass430.134949 Da
  • ChemSpider ID112169

More details:

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

Benzamide, N-[2-[(dibutylamino)sulfonyl]ethyl]-2,3,4,5,6-pentafluoro- [ACD/Index Name]
N-[2-(Dibutylsulfamoyl)ethyl]-2,3,4,5,6-pentafluorbenzamid [German] [ACD/IUPAC Name]
N-[2-(Dibutylsulfamoyl)ethyl]-2,3,4,5,6-pentafluorobenzamide [ACD/IUPAC Name]
N-[2-(Dibutylsulfamoyl)éthyl]-2,3,4,5,6-pentafluorobenzamide [French] [ACD/IUPAC Name]
2-Aminoethanesulphonic acid, n-pentafluorobenzoyl-, dibutylamide
97142-25-1 [RN]
Benzamide, N-(2-((dibutylamino)sulfonyl)ethyl)-2,3,4,5,6-pentafluoro-
N-(2-[(Dibutylamino)sulfonyl]ethyl)-2,3,4,5,6-pentafluorobenzamide
N-Pentafluorobenzoyl-di-n-butylamide taurine
Pfdb-taurine

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.490
Molar Refractivity: 94.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.48
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 227.15
ACD/KOC (pH 5.5): 1691.44
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 227.14
ACD/KOC (pH 7.4): 1691.36
Polar Surface Area: 75 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 327.7±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.45E-010  (Modified Grain method)
    Subcooled liquid VP: 4.77E-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):  0.3359
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.189E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -9.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.773
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -3.0803
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.7557  (recalcitrant)
   Biowin4 (Primary Survey Model) :   4.0376  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0413
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3185
 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):  6.36E-006 Pa (4.77E-008 mm Hg)
  Log Koa (Koawin est  ): 13.773
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.472 
       Octanol/air (Koa) model:  14.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.945 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.3953 E-12 cm3/molecule-sec
      Half-Life =     0.231 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.766 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.273E+005
      Log Koc:  5.105 

 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 = 1.699 (BCF = 50.04)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.146E+008  hours   (4.775E+006 days)
    Half-Life from Model Lake :  1.25E+009  hours   (5.209E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       0.000446        5.53         1000       
   Water     3.68            4.32e+003    1000       
   Soil      91.8            8.64e+003    1000       
   Sediment  4.5             3.89e+004    0          
     Persistence Time: 8.42e+003 hr

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