ChemSpider 2D Image | Phenol, 2-[1-[N-acetoxyimino]ethyl]- | C10H11NO3

Phenol, 2-[1-[N-acetoxyimino]ethyl]-

  • Molecular FormulaC10H11NO3
  • Average mass193.199 Da
  • Monoisotopic mass193.073898 Da
  • ChemSpider ID20123353

  • Double-bond stereo - Double-bond stereo

More details:

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

1-({(Z)-[1-(2-Hydroxyphenyl)ethyliden]amino}oxy)ethanon [German] [ACD/IUPAC Name]
1-({(Z)-[1-(2-Hydroxyphenyl)ethylidene]amino}oxy)ethanone [ACD/IUPAC Name]
1-({(Z)-[1-(2-Hydroxyphényl)éthylidène]amino}oxy)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(2-hydroxyphenyl)-, O-acetyloxime, (1Z)- [ACD/Index Name]
Phenol, 2-[1-[N-acetoxyimino]ethyl]-
(Z)-[1-(2-hydroxyphenyl)ethylidene]amino acetate
(Z)-1-(2-Hydroxyphenyl)Ethanone O-Acetyl Oxime
1-(2-Hydroxyphenyl)ethanone O-acetyl oxime
1-(2-Hydroxyphenyl)ethanone O-acetyloxime
2?-Hydroxyacetophenone oxime acetate
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 302.0±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.4±3.0 kJ/mol
    Flash Point: 136.5±28.4 °C
    Index of Refraction: 1.526
    Molar Refractivity: 51.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.13
    ACD/LogD (pH 5.5): 2.11
    ACD/BCF (pH 5.5): 23.48
    ACD/KOC (pH 5.5): 333.05
    ACD/LogD (pH 7.4): 2.04
    ACD/BCF (pH 7.4): 20.25
    ACD/KOC (pH 7.4): 287.20
    Polar Surface Area: 59 Å2
    Polarizability: 20.6±0.5 10-24cm3
    Surface Tension: 38.4±7.0 dyne/cm
    Molar Volume: 169.1±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  302.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000174  (Modified Grain method)
    Subcooled liquid VP: 0.000557 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):  4615
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3372.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.21E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.585E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -6.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.742
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7714
   Biowin2 (Non-Linear Model)     :   0.7638
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8286  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6087  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2353
   Biowin6 (MITI Non-Linear Model):   0.1147
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3759
 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):  0.0743 Pa (0.000557 mm Hg)
  Log Koa (Koawin est  ): 8.742
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.04E-005 
       Octanol/air (Koa) model:  0.000136 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00146 
       Mackay model           :  0.00322 
       Octanol/air (Koa) model:  0.0107 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.3310 E-12 cm3/molecule-sec
      Half-Life =     0.265 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.182 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00234 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  866.2
      Log Koc:  2.938 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.580E-001  L/mol-sec
  Kb Half-Life at pH 8:      12.192  days   
  Kb Half-Life at pH 7:     121.922  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.285 (BCF = 1.927)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.21E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.535E+005  hours   (1.056E+004 days)
    Half-Life from Model Lake : 2.766E+006  hours   (1.152E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0578          6.36         1000       
   Water     25.2            360          1000       
   Soil      74.7            720          1000       
   Sediment  0.0773          3.24e+003    0          
     Persistence Time: 656 hr

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