ChemSpider 2D Image | phenylacetaldehyde O-methyloxime | C9H11NO

phenylacetaldehyde O-methyloxime

  • Molecular FormulaC9H11NO
  • Average mass149.190 Da
  • Monoisotopic mass149.084061 Da
  • ChemSpider ID21377921

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-N-Methoxy-2-phenylethanimin [German] [ACD/IUPAC Name]
(1E)-N-Methoxy-2-phenylethanimine [ACD/IUPAC Name]
(1E)-N-Méthoxy-2-phényléthanimine [French] [ACD/IUPAC Name]
Benzeneacetaldehyde, O-methyloxime [ACD/Index Name]
phenylacetaldehyde O-methyloxime
(E)-2-phenylacetaldehyde O-methyl oxime
117210-66-9 [RN]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 227.4±33.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 44.5±3.0 kJ/mol
    Flash Point: 77.2±17.9 °C
    Index of Refraction: 1.487
    Molar Refractivity: 45.7±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.56
    ACD/LogD (pH 5.5): 2.06
    ACD/BCF (pH 5.5): 21.45
    ACD/KOC (pH 5.5): 312.40
    ACD/LogD (pH 7.4): 2.06
    ACD/BCF (pH 7.4): 21.45
    ACD/KOC (pH 7.4): 312.40
    Polar Surface Area: 22 Å2
    Polarizability: 18.1±0.5 10-24cm3
    Surface Tension: 32.0±7.0 dyne/cm
    Molar Volume: 159.1±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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  219.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -10.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.131  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3120
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.381 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.242E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -2.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.837
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8593
   Biowin2 (Non-Linear Model)     :   0.9633
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8166  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5688  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2034
   Biowin6 (MITI Non-Linear Model):   0.2001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2099
 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):  16.3 Pa (0.122 mm Hg)
  Log Koa (Koawin est  ): 3.837
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E-007 
       Octanol/air (Koa) model:  1.69E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.66E-006 
       Mackay model           :  1.48E-005 
       Octanol/air (Koa) model:  1.35E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.4046 E-12 cm3/molecule-sec
      Half-Life =     1.273 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.272 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.07E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3249
      Log Koc:  3.512 

 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 = 0.553 (BCF = 3.571)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  0.000152 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.951  hours
    Half-Life from Model Lake :      167.3  hours   (6.972 days)

 Removal In Wastewater Treatment:
    Total removal:               8.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                7.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.44            30.6         1000       
   Water     37.6            360          1000       
   Soil      55.9            720          1000       
   Sediment  0.0965          3.24e+003    0          
     Persistence Time: 267 hr

    Click to predict properties on the Chemicalize site


    Advertisement