ChemSpider 2D Image | n,n'-ethylenebis(5,5,5-trifluoro-4-oxopentan-2-imine) | C12H14F6N2O2

n,n'-ethylenebis(5,5,5-trifluoro-4-oxopentan-2-imine)

  • Molecular FormulaC12H14F6N2O2
  • Average mass332.242 Da
  • Monoisotopic mass332.095947 Da
  • ChemSpider ID167734

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E,4'E)-4,4'-(1,2-Ethandiyldinitrilo)bis(1,1,1-trifluor-2-pentanon) [German] [ACD/IUPAC Name]
(4E,4'E)-4,4'-(1,2-Ethanediyldinitrilo)bis(1,1,1-trifluoro-2-pentanone) [ACD/IUPAC Name]
(4E,4'E)-4,4'-(1,2-Éthanediyldinitrilo)bis(1,1,1-trifluoro-2-pentanone) [French] [ACD/IUPAC Name]
2-Pentanone, 4,4'-(1,2-ethanediyldinitrilo)bis[1,1,1-trifluoro-, (4E,4'E)- [ACD/Index Name]
n,n'-ethylenebis(5,5,5-trifluoro-4-oxopentan-2-imine)
(4E)-1,1,1-Trifluoro-4-[((E)-2-([(E)-4,4,4-trifluoro-1-methyl-3-oxobutylidene]amino)ethyl)imino]-2-pentanone
2-Pentanone, 4,4'-(1,2-ethanediyldinitrilo)bis*1,1,1-trifluoro-
2-Pentanone, 4,4'-(1,2-ethanediyldinitrilo)bis[1,1,1-trifluoro-
2-Pentanone, 4,4'-(ethylenedinitrilo)bis*1,1,1-trifluoro-
433-30-7 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 311.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.2±3.0 kJ/mol
Flash Point: 167.9±17.5 °C
Index of Refraction: 1.425
Molar Refractivity: 65.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.11
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 480.19
ACD/KOC (pH 5.5): 2223.81
ACD/LogD (pH 7.4): 4.35
ACD/BCF (pH 7.4): 1185.56
ACD/KOC (pH 7.4): 5490.45
Polar Surface Area: 59 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 27.0±7.0 dyne/cm
Molar Volume: 256.2±7.0 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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00231  (Modified Grain method)
    Subcooled liquid VP: 0.00326 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):  2.812
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.86865 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.70E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.591E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -5.820  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.860
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4378
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3941  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7751  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2619
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0029
 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):  0.435 Pa (0.00326 mm Hg)
  Log Koa (Koawin est  ): 9.860
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.9E-006 
       Octanol/air (Koa) model:  0.00178 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000249 
       Mackay model           :  0.000552 
       Octanol/air (Koa) model:  0.125 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.8849 E-12 cm3/molecule-sec
      Half-Life =     3.708 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    44.490 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000401 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2281
      Log Koc:  3.358 

 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 = 2.410 (BCF = 257.2)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.885E+004  hours   (1202 days)
    Half-Life from Model Lake : 3.148E+005  hours   (1.312E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       0.0522          89           1000       
   Water     4.33            4.32e+003    1000       
   Soil      93.5            8.64e+003    1000       
   Sediment  2.07            3.89e+004    0          
     Persistence Time: 7.39e+003 hr

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