ChemSpider 2D Image | 1-(2,4-Dihydroxy-phenyl)-ethanone oxime | C8H9NO3

1-(2,4-Dihydroxy-phenyl)-ethanone oxime

  • Molecular FormulaC8H9NO3
  • Average mass167.162 Da
  • Monoisotopic mass167.058243 Da
  • ChemSpider ID12945924
  • Double-bond stereo - Double-bond stereo


More details:






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

1-(2,4-Dihydroxy-phenyl)-ethanone oxime
4-[(1E)-N-Hydroxyethanimidoyl]-1,3-benzenediol [ACD/IUPAC Name]
4-[(1E)-N-Hydroxyethanimidoyl]-1,3-benzènediol [French] [ACD/IUPAC Name]
4-[(1E)-N-Hydroxyethanimidoyl]-1,3-benzoldiol [German] [ACD/IUPAC Name]
4-[(1E)-N-hydroxyethanimidoyl]benzene-1,3-diol
4-[(E)-C-Methyl-N-Oxidanyl-Carbonimidoyl]benzene-1,3-Diol
Ethanone, 1-(2,4-dihydroxyphenyl)-, oxime, (1E)- [ACD/Index Name]
(1E)-1-(2,4-Dihydroxyphenyl)ethanone oxime
(1e)-1-(2,4-dihydroxyphenyl)ethanoneoxime
(E)-1-(2,4-dihydroxyphenyl)ethan-1-one oxime
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00043493 [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-44808]
    • Safety:

      20/21/22 Novochemy [NC-44808]
      20/21/36/37/39 Novochemy [NC-44808]
      GHS07; GHS09 Novochemy [NC-44808]
      H332; H403 Novochemy [NC-44808]
      IRRITANT Matrix Scientific 037073
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-44808]
      R52/1890 Novochemy [NC-44808]
      Warning Novochemy [NC-44808]
  • Gas Chromatography

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

Density: 1.3±0.1 g/cm3
Boiling Point: 384.4±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.8±3.0 kJ/mol
Flash Point: 244.8±8.8 °C
Index of Refraction: 1.572
Molar Refractivity: 42.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.58
ACD/LogD (pH 5.5): 1.36
ACD/BCF (pH 5.5): 6.32
ACD/KOC (pH 5.5): 130.21
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 6.07
ACD/KOC (pH 7.4): 125.02
Polar Surface Area: 73 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 47.8±7.0 dyne/cm
Molar Volume: 128.5±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) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.14E-007  (Modified Grain method)
    Subcooled liquid VP: 7.26E-006 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):  1.37e+004
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27599 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.14E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.467E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  -12.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.137
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8996
   Biowin2 (Non-Linear Model)     :   0.9207
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9425  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6859  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3683
   Biowin6 (MITI Non-Linear Model):   0.2802
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6317
 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):  0.000968 Pa (7.26E-006 mm Hg)
  Log Koa (Koawin est  ): 14.137
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0031 
       Octanol/air (Koa) model:  33.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.101 
       Mackay model           :  0.199 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.4473 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.15 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4228
      Log Koc:  3.626 

 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 = -0.027 (BCF = 0.9398)
       log Kow used: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  5.14E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.473E+011  hours   (6.136E+009 days)
    Half-Life from Model Lake : 1.607E+012  hours   (6.694E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       1.22e-007       1.28         1000       
   Water     29.6            360          1000       
   Soil      70.3            720          1000       
   Sediment  0.069           3.24e+003    0          
     Persistence Time: 648 hr




                    

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