ChemSpider 2D Image | 2,3,4,5,6-Pentafluoro-N-(2-pentanyl)benzamide | C12H12F5NO

2,3,4,5,6-Pentafluoro-N-(2-pentanyl)benzamide

  • Molecular FormulaC12H12F5NO
  • Average mass281.222 Da
  • Monoisotopic mass281.083893 Da
  • ChemSpider ID12922406

More details:

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

2,3,4,5,6-Pentafluor-N-(2-pentanyl)benzamid [German] [ACD/IUPAC Name]
2,3,4,5,6-Pentafluoro-N-(2-pentanyl)benzamide [ACD/IUPAC Name]
2,3,4,5,6-Pentafluoro-N-(2-pentanyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 2,3,4,5,6-pentafluoro-N-(1-methylbutyl)- [ACD/Index Name]
2,3,4,5,6-pentafluoro-N-(1-methylbutyl)benzamide
2,3,4,5,6-Pentafluoro-N-(1-methyl-butyl)-benzamide
2,3,4,5,6-pentafluoro-N-(pentan-2-yl)benzamide
MFCD09431074
N-(methylbutyl)(2,3,4,5,6-pentafluorophenyl)carboxamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 208.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.5±3.0 kJ/mol
Flash Point: 80.0±27.3 °C
Index of Refraction: 1.450
Molar Refractivity: 58.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 90.13
ACD/KOC (pH 5.5): 872.79
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 90.13
ACD/KOC (pH 7.4): 872.78
Polar Surface Area: 29 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 31.0±3.0 dyne/cm
Molar Volume: 217.2±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.1E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000363 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):  5
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  185.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.27E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.034E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -5.874  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.974
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -3.2261
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.4888  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.7147  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1380
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0048
 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):  0.0484 Pa (0.000363 mm Hg)
  Log Koa (Koawin est  ): 9.974
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.2E-005 
       Octanol/air (Koa) model:  0.00231 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00223 
       Mackay model           :  0.00493 
       Octanol/air (Koa) model:  0.156 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.5779 E-12 cm3/molecule-sec
      Half-Life =     0.576 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.909 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00358 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9592
      Log Koc:  3.982 

 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 = 2.455 (BCF = 284.8)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  3.27E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.003E+004  hours   (1251 days)
    Half-Life from Model Lake : 3.277E+005  hours   (1.365E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       0.0369          13.8         1000       
   Water     4.7             4.32e+003    1000       
   Soil      92.6            8.64e+003    1000       
   Sediment  2.62            3.89e+004    0          
     Persistence Time: 6.58e+003 hr

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