ChemSpider 2D Image | 1-(4-chlorophenyl)ethanone oxime | C8H8ClNO

1-(4-chlorophenyl)ethanone oxime

  • Molecular FormulaC8H8ClNO
  • Average mass169.608 Da
  • Monoisotopic mass169.029449 Da
  • ChemSpider ID4541808

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-1-(4-chlorophenyl)ethanone oxime
(1E)-1-(4-Chlorophenyl)-N-hydroxyethanimine [ACD/IUPAC Name]
(1E)-1-(4-Chlorophényl)-N-hydroxyéthanimine [French] [ACD/IUPAC Name]
(1E)-1-(4-Chlorphenyl)-N-hydroxyethanimin [German] [ACD/IUPAC Name]
1-(4-Chlorophenyl)-1-ethanone oxime
1-(4-chlorophenyl)ethanone oxime
1956-39-4 [RN]
54582-24-0 [RN]
Ethanone, 1-(4-chlorophenyl)-, oxime (9CI)
Ethanone, 1-(4-chlorophenyl)-, oxime, (1E)- [ACD/Index Name]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 275.5±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.3±3.0 kJ/mol
    Flash Point: 120.4±22.6 °C
    Index of Refraction: 1.544
    Molar Refractivity: 45.2±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.43
    ACD/LogD (pH 5.5): 2.56
    ACD/BCF (pH 5.5): 51.55
    ACD/KOC (pH 5.5): 585.09
    ACD/LogD (pH 7.4): 2.56
    ACD/BCF (pH 7.4): 51.54
    ACD/KOC (pH 7.4): 584.98
    Polar Surface Area: 33 Å2
    Polarizability: 17.9±0.5 10-24cm3
    Surface Tension: 37.9±7.0 dyne/cm
    Molar Volume: 143.1±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000324  (Modified Grain method)
    Subcooled liquid VP: 0.000346 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):  149.5
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.656 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.51E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.837E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -4.843  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.903
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4844
   Biowin2 (Non-Linear Model)     :   0.1954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6178  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4377  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2470
   Biowin6 (MITI Non-Linear Model):   0.1101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0275
 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):  0.0461 Pa (0.000346 mm Hg)
  Log Koa (Koawin est  ): 7.903
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.5E-005 
       Octanol/air (Koa) model:  1.96E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00234 
       Mackay model           :  0.00518 
       Octanol/air (Koa) model:  0.00157 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.8128 E-12 cm3/molecule-sec
      Half-Life =     5.900 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    70.804 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00376 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2557
      Log Koc:  3.408 

 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 = 1.659 (BCF = 45.58)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  3.51E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2174  hours   (90.57 days)
    Half-Life from Model Lake : 2.382E+004  hours   (992.6 days)

 Removal In Wastewater Treatment:
    Total removal:               6.25  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.10  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.14            142          1000       
   Water     16.3            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  0.425           8.1e+003     0          
     Persistence Time: 1.29e+003 hr

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