ChemSpider 2D Image | PACOCF3 | C17H31F3O

PACOCF3

  • Molecular FormulaC17H31F3O
  • Average mass308.423 Da
  • Monoisotopic mass308.232697 Da
  • ChemSpider ID4508

More details:






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

1,1,1-Trifluor-2-heptadecanon [German] [ACD/IUPAC Name]
1,1,1-Trifluoro-2-heptadecanone [ACD/IUPAC Name]
1,1,1-Trifluoro-2-heptadécanone [French] [ACD/IUPAC Name]
1,1,1-trifluoroheptadecan-2-one
141022-99-3 [RN]
2-Heptadecanone, 1,1,1-trifluoro- [ACD/Index Name]
MFCD00797669
PACOCF3
Palmityl trifluoromethyl ketone
Pentadecyl trifluoromethyl ketone
More...

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

NCGC00025171-01 [DBID]
Tocris-1460 [DBID]
UN2811 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Enzymes Tocris Bioscience 1460
      Esterases Tocris Bioscience 1460
      Phospholipase A2 inhibitor Tocris Bioscience 1460
      Phospholipase A2 inhibitor. Can also alter Ca2+ signaling in renal tubular cells. Tocris Bioscience 1460
      Phospholipases Tocris Bioscience 1460
  • Gas Chromatography

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

Density: 1.0±0.1 g/cm3
Boiling Point: 329.0±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.1±3.0 kJ/mol
Flash Point: 227.1±18.0 °C
Index of Refraction: 1.418
Molar Refractivity: 81.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 7.93
ACD/LogD (pH 5.5): 7.84
ACD/BCF (pH 5.5): 537187.50
ACD/KOC (pH 5.5): 439739.16
ACD/LogD (pH 7.4): 7.84
ACD/BCF (pH 7.4): 537187.50
ACD/KOC (pH 7.4): 439739.16
Polar Surface Area: 17 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 27.2±3.0 dyne/cm
Molar Volume: 322.7±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) =  7.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000871  (Modified Grain method)
    Subcooled liquid VP: 0.00207 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):  0.01032
       log Kow used: 7.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0026907 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.425E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.06  (KowWin est)
  Log Kaw used:  -0.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.135
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1955
   Biowin2 (Non-Linear Model)     :   0.0035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2805  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3752  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6567
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4108
 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):  0.276 Pa (0.00207 mm Hg)
  Log Koa (Koawin est  ): 7.135
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E-005 
       Octanol/air (Koa) model:  3.35E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000392 
       Mackay model           :  0.000869 
       Octanol/air (Koa) model:  0.000268 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.4664 E-12 cm3/molecule-sec
      Half-Life =     0.498 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.979 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000631 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.819E+004
      Log Koc:  4.683 

 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 = 3.233 (BCF = 1711)
       log Kow used: 7.06 (estimated)

 Volatilization from Water:
    Henry LC:  0.0206 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.842  hours
    Half-Life from Model Lake :      167.4  hours   (6.973 days)

 Removal In Wastewater Treatment:
    Total removal:              94.07  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    92.01  percent
    Total to Air:                1.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.178           12           1000       
   Water     2.09            900          1000       
   Soil      29.7            1.8e+003     1000       
   Sediment  68              8.1e+003     0          
     Persistence Time: 2.91e+003 hr




                    

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