ChemSpider 2D Image | (6Z)-6-[(Hydroxyamino)methylene]-2,4-cyclohexadien-1-one | C7H7NO2

(6Z)-6-[(Hydroxyamino)methylene]-2,4-cyclohexadien-1-one

  • Molecular FormulaC7H7NO2
  • Average mass137.136 Da
  • Monoisotopic mass137.047684 Da
  • ChemSpider ID4482127

  • Double-bond stereo - Double-bond stereo

More details:

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

(6Z)-6-[(Hydroxyamino)methylen]-2,4-cyclohexadien-1-on [German] [ACD/IUPAC Name]
(6Z)-6-[(Hydroxyamino)methylene]-2,4-cyclohexadien-1-one [ACD/IUPAC Name]
(6Z)-6-[(Hydroxyamino)méthylène]-2,4-cyclohexadién-1-one [French] [ACD/IUPAC Name]
2,4-Cyclohexadien-1-one, 6-[(hydroxyamino)methylene]-, (6Z)- [ACD/Index Name]
2-hydroxybenzaldehyde oxime
2-Hydroxybenzaldoxime
6-[(hydroxyamino)methylidene]cyclohexa-2,4-dien-1-one
o-Hydroxybenzaldehyde oxime
Saldox [Trade name]
SALICYLALDEHYDE OXIME
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC5057 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 295.1±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 62.0±6.0 kJ/mol
Flash Point: 132.3±28.2 °C
Index of Refraction: 1.726
Molar Refractivity: 38.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.24
ACD/LogD (pH 5.5): 0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 24.82
ACD/LogD (pH 7.4): 0.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 24.77
Polar Surface Area: 49 Å2
Polarizability: 15.2±0.5 10-24cm3
Surface Tension: 81.7±3.0 dyne/cm
Molar Volume: 96.6±3.0 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) =  -0.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.62E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000162 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):  1.487e+005
       log Kow used: -0.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.166e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.75E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.820E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.28  (KowWin est)
  Log Kaw used:  -9.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.534
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6891
   Biowin2 (Non-Linear Model)     :   0.6476
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8736  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6277  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4528
   Biowin6 (MITI Non-Linear Model):   0.3876
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0766
 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):  0.0216 Pa (0.000162 mm Hg)
  Log Koa (Koawin est  ): 9.534
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000139 
       Octanol/air (Koa) model:  0.000839 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00499 
       Mackay model           :  0.011 
       Octanol/air (Koa) model:  0.0629 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.5030 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.205 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00799 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.06
      Log Koc:  1.826 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.75E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.828E+008  hours   (7.618E+006 days)
    Half-Life from Model Lake : 1.995E+009  hours   (8.311E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       8.85e-005       2.22         1000       
   Water     38.7            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 581 hr

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