ChemSpider 2D Image | 1-Phenylethanone oxime | C8H9NO

1-Phenylethanone oxime

  • Molecular FormulaC8H9NO
  • Average mass135.163 Da
  • Monoisotopic mass135.068420 Da
  • ChemSpider ID4576915
  • Double-bond stereo - Double-bond stereo


More details:



Featured data source



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

(1E)-N-Hydroxy-1-phenylethanimin [German] [ACD/IUPAC Name]
(1E)-N-Hydroxy-1-phenylethanimine [ACD/IUPAC Name]
(1E)-N-Hydroxy-1-phényléthanimine [French] [ACD/IUPAC Name]
1-Phenyl-1-ethanone oxime
1-Phenylethanone oxime
Ethanone, 1-phenyl-, oxime, (1E)- [ACD/Index Name]
(1E)-1-phenylethanone oxime
(E)-acetophenone oxime
(E)-N-(1-phenylethylidene)hydroxylamine
1-(hydroxyimino)-1-phenylethane
More...

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

647659_ALDRICH [DBID]
AI3-10567 [DBID]
BRN 1562059 [DBID]
NSC 3988 [DBID]
NSC 52223 [DBID]
NSC3988 [DBID]
NSC52223 [DBID]
ZINC00160091 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      22 Alfa Aesar A11804
      36 Alfa Aesar A11804
      36-60 Alfa Aesar A11804
      H302 Alfa Aesar A11804
      P264-P270-P301+P312-P330-P501a Alfa Aesar A11804
      Warning Alfa Aesar A11804
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A11804
  • Gas Chromatography
    • Retention Index (Kovats):

      1226 (estimated with error: 89) NIST Spectra mainlib_39011, replib_63572
    • Retention Index (Normal Alkane):

      1310 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 613912; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 245.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.9±3.0 kJ/mol
Flash Point: 138.1±8.0 °C
Index of Refraction: 1.519
Molar Refractivity: 40.6±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.66
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 15.29
ACD/KOC (pH 5.5): 245.15
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 15.29
ACD/KOC (pH 7.4): 245.13
Polar Surface Area: 33 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 35.4±7.0 dyne/cm
Molar Volume: 133.7±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  259.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00204  (Modified Grain method)
    MP  (exp database):  60 deg C
    BP  (exp database):  245 deg C
    Subcooled liquid VP: 0.00431 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):  753.6
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  135.86 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]:  4.815E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -4.713  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.133
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8113
   Biowin2 (Non-Linear Model)     :   0.9473
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9225  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6576  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3515
   Biowin6 (MITI Non-Linear Model):   0.3194
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4975
 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):  0.575 Pa (0.00431 mm Hg)
  Log Koa (Koawin est  ): 7.133
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.22E-006 
       Octanol/air (Koa) model:  3.33E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000189 
       Mackay model           :  0.000417 
       Octanol/air (Koa) model:  0.000267 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.4630 E-12 cm3/molecule-sec
      Half-Life =     2.397 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.759 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000303 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1579
      Log Koc:  3.198 

 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 = 1.163 (BCF = 14.54)
       log Kow used: 2.42 (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:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       2.36            57.5         1000       
   Water     25.2            360          1000       
   Soil      72.3            720          1000       
   Sediment  0.155           3.24e+003    0          
     Persistence Time: 512 hr




                    

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