ChemSpider 2D Image | phenylacetaldoxime | C8H9NO


  • Molecular FormulaC8H9NO
  • Average mass135.163 Da
  • Monoisotopic mass135.068420 Da
  • ChemSpider ID7912546
  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-N-Hydroxy-2-phenylethanimin [German] [ACD/IUPAC Name]
(1E)-N-Hydroxy-2-phenylethanimine [ACD/IUPAC Name]
(1E)-N-Hydroxy-2-phényléthanimine [French] [ACD/IUPAC Name]
(E)-phenylacetaldehyde oxime
230-309-8 [EINECS]
7028-48-0 [RN]
Benzeneacetaldehyde, oxime [ACD/Index Name]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A phenylacetaldehyde oxime in which the oxime moiety has <stereo>E</stereo> configuration. ChEBI CHEBI:47793
      A phenylacetaldehyde oxime in which the oxime moiety has E configuration. ChEBI
    • Compound Source:

      (E)-phenylacetaldehyde oxime + a reduced [NADPH-hemoprotein reductase] + glutathione + oxygen -> (Z)-1-(glutathion-S-yl)-N-hydroxy-2-phenylethan-1-imine + an oxidized [NADPH-hemoprotein reductase] + 2 H2O PlantCyc CPD-13031
      Arabidopsis halleri PlantCyc CPD-13031
      Arabidopsis lyrata PlantCyc CPD-13031
      Arabidopsis thaliana col PlantCyc CPD-13031
      Boechera stricta PlantCyc CPD-13031
      Brassica napus PlantCyc CPD-13031
      Brassica oleracea var. capitata PlantCyc CPD-13031
      Brassica oleracea var. oleracea PlantCyc CPD-13031
      Brassica rapa FPsc PlantCyc CPD-13031
      Brassica rapa subsp. pekinensis PlantCyc CPD-13031
      Capsella grandiflora PlantCyc CPD-13031
      Capsella rubella PlantCyc CPD-13031
      Carica papaya PlantCyc CPD-13031
      Eutrema salsugineum PlantCyc CPD-13031
      glucosinolate biosynthesis from phenylalanine PlantCyc CPD-13031
      Linum usitatissimum PlantCyc CPD-13031
      L-phenylalanine + 2 a reduced [NADPH-hemoprotein reductase] + 2 oxygen -> (E)-phenylacetaldehyde oxime + 2 an oxidized [NADPH-hemoprotein reductase] + CO2 + 3 H2O PlantCyc CPD-13031
      prunasin and amygdalin biosynthesis PlantCyc CPD-13031
      Thellungiella parvula PlantCyc CPD-13031
    • Bio Activity:

      (E)-phenylacetaldehyde oxime -> (Z)-phenylacetaldehyde oxime PlantCyc CPD-13031
      (E)-phenylacetaldehyde oxime + a reduced [NADPH-hemoprotein reductase] + oxygen -> 1-aci-nitro-2-phenylethane + an oxidized [NADPH-hemoprotein reductase] + H2O PlantCyc CPD-13031
      N,N-dihydroxy-L-phenylalanine + H+ -> (E)-phenylacetaldehyde oxime + CO2 + H2O PlantCyc CPD-13031

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

Density: 1.0±0.1 g/cm3
Boiling Point: 272.4±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.0±3.0 kJ/mol
Flash Point: 159.1±10.8 °C
Index of Refraction: 1.518
Molar Refractivity: 40.8±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 19.54
ACD/KOC (pH 5.5): 292.19
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 19.54
ACD/KOC (pH 7.4): 292.13
Polar Surface Area: 33 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 37.8±7.0 dyne/cm
Molar Volume: 134.6±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00134  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4574
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  275.71 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.74E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.210E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -4.713  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.213
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8660
   Biowin2 (Non-Linear Model)     :   0.9697
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8476  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5891  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2447
   Biowin6 (MITI Non-Linear Model):   0.2689
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2895
 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):  0.18 Pa (0.00135 mm Hg)
  Log Koa (Koawin est  ): 6.213
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E-005 
       Octanol/air (Koa) model:  4.01E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000602 
       Mackay model           :  0.00133 
       Octanol/air (Koa) model:  3.21E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.3801 E-12 cm3/molecule-sec
      Half-Life =     1.276 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.316 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1761
      Log Koc:  3.246 

 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 = 0.456 (BCF = 2.86)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  4.74E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1437  hours   (59.89 days)
    Half-Life from Model Lake : 1.578E+004  hours   (657.4 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.15            30.6         1000       
   Water     36.1            360          1000       
   Soil      61.7            720          1000       
   Sediment  0.0858          3.24e+003    0          
     Persistence Time: 425 hr


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