ChemSpider 2D Image | (2E)-N-[(Pentafluorobenzyl)oxy]-2-pentanimine | C12H12F5NO

(2E)-N-[(Pentafluorobenzyl)oxy]-2-pentanimine

  • Molecular FormulaC12H12F5NO
  • Average mass281.222 Da
  • Monoisotopic mass281.083893 Da
  • ChemSpider ID7877690

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-[(Pentafluorbenzyl)oxy]-2-pentanimin [German] [ACD/IUPAC Name]
(2E)-N-[(Pentafluorobenzyl)oxy]-2-pentanimine [ACD/IUPAC Name]
(2E)-N-[(Pentafluorobenzyl)oxy]-2-pentanimine [French] [ACD/IUPAC Name]
2-Pentanone, O-[(2,3,4,5,6-pentafluorophenyl)methyl]oxime, (2E)- [ACD/Index Name]
(2E)-2-Pentanone o-(2,3,4,5,6-pentafluorobenzyl)oxime
2-Pentanone oxime, o-[(pentafluorophenyl)methyl]-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 265.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.3±3.0 kJ/mol
Flash Point: 114.4±30.1 °C
Index of Refraction: 1.443
Molar Refractivity: 58.7±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 3.74
ACD/BCF (pH 5.5): 406.94
ACD/KOC (pH 5.5): 2567.48
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 406.94
ACD/KOC (pH 7.4): 2567.48
Polar Surface Area: 22 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 23.6±7.0 dyne/cm
Molar Volume: 221.3±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  248.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0205  (Modified Grain method)
    Subcooled liquid VP: 0.0284 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):  1.332
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.55499 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.69E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.695E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -1.503  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.273
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -3.4363
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.5430  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5093  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0063
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7216
 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):  3.79 Pa (0.0284 mm Hg)
  Log Koa (Koawin est  ): 6.273
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.92E-007 
       Octanol/air (Koa) model:  4.6E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.86E-005 
       Mackay model           :  6.34E-005 
       Octanol/air (Koa) model:  3.68E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.5965 E-12 cm3/molecule-sec
      Half-Life =     2.974 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    35.688 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.6E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.257E+005
      Log Koc:  5.354 

 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 = 2.972 (BCF = 938.5)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  0.000769 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.988  hours
    Half-Life from Model Lake :      173.2  hours   (7.217 days)

 Removal In Wastewater Treatment:
    Total removal:              73.06  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    64.99  percent
    Total to Air:                7.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.646           71.4         1000       
   Water     2.53            4.32e+003    1000       
   Soil      89.5            8.64e+003    1000       
   Sediment  7.3             3.89e+004    0          
     Persistence Time: 4.33e+003 hr

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