ChemSpider 2D Image | Pentafluorobenzamide | C7H2F5NO

Pentafluorobenzamide

  • Molecular FormulaC7H2F5NO
  • Average mass211.089 Da
  • Monoisotopic mass211.005661 Da
  • ChemSpider ID62751

More details:






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

2,3,4,5,6-Pentafluorbenzamid [German] [ACD/IUPAC Name]
2,3,4,5,6-Pentafluorbenzolcarboxamid
2,3,4,5,6-Pentafluorobenzamide [French] [ACD/IUPAC Name]
2,3,4,5,6-PENTAFLUOROBENZAMIDE [ACD/IUPAC Name]
211-488-1 [EINECS]
652-31-3 [RN]
Benzamide, 2,3,4,5,6-pentafluoro- [ACD/Index Name]
Pentafluorobenzamide
((Methylamino)methyl)phosphonic acid
[(E)-2-dioctoxyphosphorylethenyl]benzene
More...

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

MFCD00007971 [DBID]
NSC96889 [DBID]
ZINC01627045 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 89.4±40.0 °C at 760 mmHg
Vapour Pressure: 58.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.9±3.0 kJ/mol
Flash Point: 7.8±27.3 °C
Index of Refraction: 1.457
Molar Refractivity: 35.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.97
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 6.45
ACD/KOC (pH 5.5): 132.24
ACD/LogD (pH 7.4): 1.37
ACD/BCF (pH 7.4): 6.45
ACD/KOC (pH 7.4): 132.24
Polar Surface Area: 43 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 36.4±3.0 dyne/cm
Molar Volume: 129.2±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) =  0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000484  (Modified Grain method)
    MP  (exp database):  147 deg C
    Subcooled liquid VP: 0.00838 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):  1.152e+004
       log Kow used: 0.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16567 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.79E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.167E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.61  (KowWin est)
  Log Kaw used:  -6.708  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.318
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -3.1927
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.6438  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.8159  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2977
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2682
 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):  1.12 Pa (0.00838 mm Hg)
  Log Koa (Koawin est  ): 7.318
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.68E-006 
       Octanol/air (Koa) model:  5.11E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.7E-005 
       Mackay model           :  0.000215 
       Octanol/air (Koa) model:  0.000408 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.3980 E-12 cm3/molecule-sec
      Half-Life =     4.460 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    53.524 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000156 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  650.2
      Log Koc:  2.813 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.61 (estimated)

 Volatilization from Water:
    Henry LC:  4.79E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.776E+005  hours   (7400 days)
    Half-Life from Model Lake : 1.937E+006  hours   (8.073E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0413          107          1000       
   Water     51.1            4.32e+003    1000       
   Soil      48.8            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.57e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement