ChemSpider 2D Image | 2,3,4,5,6-Pentafluoro-N-heptylbenzamide | C14H16F5NO

2,3,4,5,6-Pentafluoro-N-heptylbenzamide

  • Molecular FormulaC14H16F5NO
  • Average mass309.275 Da
  • Monoisotopic mass309.115204 Da
  • ChemSpider ID527696

More details:

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

2,3,4,5,6-Pentafluor-N-heptylbenzamid [German] [ACD/IUPAC Name]
2,3,4,5,6-Pentafluoro-N-heptylbenzamide [ACD/IUPAC Name]
2,3,4,5,6-Pentafluoro-N-heptylbenzamide [French] [ACD/IUPAC Name]
Benzamide, 2,3,4,5,6-pentafluoro-N-heptyl- [ACD/Index Name]
Pentafluorobenzamide, n-heptyl

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

Density: 1.2±0.1 g/cm3
Boiling Point: 252.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.0±3.0 kJ/mol
Flash Point: 106.7±27.3 °C
Index of Refraction: 1.454
Molar Refractivity: 67.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 4.82
ACD/BCF (pH 5.5): 2729.97
ACD/KOC (pH 5.5): 10027.61
ACD/LogD (pH 7.4): 4.82
ACD/BCF (pH 7.4): 2729.96
ACD/KOC (pH 7.4): 10027.56
Polar Surface Area: 29 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 32.1±3.0 dyne/cm
Molar Volume: 249.9±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) =  5.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.4E-006  (Modified Grain method)
    Subcooled liquid VP: 6.77E-005 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):  0.431
       log Kow used: 5.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.276 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.76E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.099E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.15  (KowWin est)
  Log Kaw used:  -5.628  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.778
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -3.1311
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.7251  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.9433  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3025
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0268
 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):  0.00903 Pa (6.77E-005 mm Hg)
  Log Koa (Koawin est  ): 10.778
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000332 
       Octanol/air (Koa) model:  0.0147 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0119 
       Mackay model           :  0.0259 
       Octanol/air (Koa) model:  0.541 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.5765 E-12 cm3/molecule-sec
      Half-Life =     0.609 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.302 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0189 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.716E+004
      Log Koc:  4.570 

 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 = 3.268 (BCF = 1851)
       log Kow used: 5.15 (estimated)

 Volatilization from Water:
    Henry LC:  5.76E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.788E+004  hours   (744.9 days)
    Half-Life from Model Lake : 1.952E+005  hours   (8132 days)

 Removal In Wastewater Treatment:
    Total removal:              81.93  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.22  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       0.0425          14.6         1000       
   Water     3.22            4.32e+003    1000       
   Soil      75              8.64e+003    1000       
   Sediment  21.7            3.89e+004    0          
     Persistence Time: 7.68e+003 hr

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