ChemSpider 2D Image | 1,1,1-trifluoro-2-heneicosa-6,9,12,15-tetraenone | C21H31F3O

1,1,1-trifluoro-2-heneicosa-6,9,12,15-tetraenone

  • Molecular FormulaC21H31F3O
  • Average mass356.465 Da
  • Monoisotopic mass356.232697 Da
  • ChemSpider ID18944304
  • Double-bond stereo - Double-bond stereo


More details:






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

(6E,9E,12E,15E)-1,1,1-Trifluor-6,9,12,15-henicosatetraen-2-on [German] [ACD/IUPAC Name]
(6E,9E,12E,15E)-1,1,1-Trifluoro-6,9,12,15-henicosatetraen-2-one [ACD/IUPAC Name]
(6E,9E,12E,15E)-1,1,1-Trifluoro-6,9,12,15-hénicosatétraén-2-one [French] [ACD/IUPAC Name]
1,1,1-trifluoro-2-heneicosa-6,9,12,15-tetraenone
6,9,12,15-Heneicosatetraen-2-one, 1,1,1-trifluoro-, (6E,9E,12E,15E)- [ACD/Index Name]
149301-79-1 [RN]
AACOCF3
AACOCF3;1,1,1-Trifluoro-6Z,9Z,12Z,15Z-heneicosateraen-2-one;(6Z,9Z,12Z,15Z)-1,1,1-Trifluoro-6,9,12,15-heneicosatetraen-2-one

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

Density: 1.0±0.1 g/cm3
Boiling Point: 421.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.6±3.0 kJ/mol
Flash Point: 288.7±20.2 °C
Index of Refraction: 1.463
Molar Refractivity: 100.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 7.78
ACD/LogD (pH 5.5): 7.03
ACD/BCF (pH 5.5): 130171.32
ACD/KOC (pH 5.5): 159421.92
ACD/LogD (pH 7.4): 7.03
ACD/BCF (pH 7.4): 130171.32
ACD/KOC (pH 7.4): 159421.92
Polar Surface Area: 17 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 29.3±3.0 dyne/cm
Molar Volume: 363.1±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) =  8.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-005  (Modified Grain method)
    Subcooled liquid VP: 7.51E-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):  0.0006079
       log Kow used: 8.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00052966 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.83E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.181E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.16  (KowWin est)
  Log Kaw used:  0.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.965
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1727
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1743  (months      )
   Biowin4 (Primary Survey Model) :   3.3059  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3656
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2814
 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):  0.01 Pa (7.51E-005 mm Hg)
  Log Koa (Koawin est  ): 7.965
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0003 
       Octanol/air (Koa) model:  2.26E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0107 
       Mackay model           :  0.0234 
       Octanol/air (Koa) model:  0.00181 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 239.4486 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 269.8486 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.536 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   28.539 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    52.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    80.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.529 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.344 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0171 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.577E+005
      Log Koc:  5.746 

 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 = 1.720 (BCF = 52.49)
       log Kow used: 8.16 (estimated)

 Volatilization from Water:
    Henry LC:  0.0383 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.956  hours
    Half-Life from Model Lake :      179.6  hours   (7.485 days)

 Removal In Wastewater Treatment:
    Total removal:              94.05  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.08  percent
    Total to Air:                0.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00367         0.354        1000       
   Water     1.41            1.44e+003    1000       
   Soil      29.8            2.88e+003    1000       
   Sediment  68.8            1.3e+004     0          
     Persistence Time: 4.65e+003 hr




                    

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