ChemSpider 2D Image | (1E)-2-Methyl-N-[(pentafluorobenzyl)oxy]-1-butanimine | C12H12F5NO

(1E)-2-Methyl-N-[(pentafluorobenzyl)oxy]-1-butanimine

  • Molecular FormulaC12H12F5NO
  • Average mass281.222 Da
  • Monoisotopic mass281.083893 Da
  • ChemSpider ID7877681

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-2-Methyl-N-[(pentafluorbenzyl)oxy]-1-butanimin [German] [ACD/IUPAC Name]
(1E)-2-Methyl-N-[(pentafluorobenzyl)oxy]-1-butanimine [ACD/IUPAC Name]
(1E)-2-Méthyl-N-[(pentafluorobenzyl)oxy]-1-butanimine [French] [ACD/IUPAC Name]
Butanal, 2-methyl-, O-[(2,3,4,5,6-pentafluorophenyl)methyl]oxime, (1E)- [ACD/Index Name]
(1E)-2-Methylbutanal o-(2,3,4,5,6-pentafluorobenzyl)oxime
Butanal, 2-methyl-O-[(pentafluorophenyl)methyl]oxime

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

Density: 1.3±0.1 g/cm3
Boiling Point: 265.1±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: 114.1±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: 3.16
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 248.31
ACD/KOC (pH 5.5): 1802.78
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 248.31
ACD/KOC (pH 7.4): 1802.78
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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  242.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.029  (Modified Grain method)
    Subcooled liquid VP: 0.0383 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):  5.716
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8875 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]:  1.877E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -1.503  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.533
      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)    :  -0.1444
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3639
 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):  5.11 Pa (0.0383 mm Hg)
  Log Koa (Koawin est  ): 5.533
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.87E-007 
       Octanol/air (Koa) model:  8.38E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.12E-005 
       Mackay model           :  4.7E-005 
       Octanol/air (Koa) model:  6.7E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.5047 E-12 cm3/molecule-sec
      Half-Life =     1.425 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.103 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.41E-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 = 2.402 (BCF = 252.5)
       log Kow used: 4.03 (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:              45.82  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    28.28  percent
    Total to Air:               17.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.663           34.2         1000       
   Water     3.56            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  1.66            3.89e+004    0          
     Persistence Time: 3.14e+003 hr

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