ChemSpider 2D Image | 1-[(E)-(Hydroxyimino)methyl]-2-naphthol | C11H9NO2

1-[(E)-(Hydroxyimino)methyl]-2-naphthol

  • Molecular FormulaC11H9NO2
  • Average mass187.195 Da
  • Monoisotopic mass187.063324 Da
  • ChemSpider ID12984516

  • Double-bond stereo - Double-bond stereo

More details:

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

1-[(E)-(Hydroxyimino)methyl]-2-naphthol [ACD/IUPAC Name]
1-[(E)-(Hydroxyimino)methyl]-2-naphthol [German] [ACD/IUPAC Name]
1-[(E)-(Hydroxyimino)méthyl]-2-naphtol [French] [ACD/IUPAC Name]
1-[(E)-(hydroxyimino)methyl]naphthalen-2-ol
1-Naphthalenecarboxaldehyde, 2-hydroxy-, oxime [ACD/Index Name]
(1Z)-1-[(HYDROXYAMINO)METHYLIDENE]NAPHTHALEN-2-ONE
1-[(1E)-(HYDROXYIMINO)METHYL]NAPHTHALEN-2-OL
1-[(hydroxyimino)methyl]naphthalen-2-ol
25172-53-6 [RN]
2-hydroxy-1-naphthaldehyde oxime
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 371.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.2±3.0 kJ/mol
Flash Point: 234.8±12.4 °C
Index of Refraction: 1.613
Molar Refractivity: 52.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 59.58
ACD/KOC (pH 5.5): 648.18
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 44.76
ACD/KOC (pH 7.4): 487.01
Polar Surface Area: 53 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 48.4±7.0 dyne/cm
Molar Volume: 151.9±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-007  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  1253
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  662.2 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 :   3.63E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.044E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -9.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.389
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7742
   Biowin2 (Non-Linear Model)     :   0.7789
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8419  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6173  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2590
   Biowin6 (MITI Non-Linear Model):   0.1967
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3773
 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):  0.000155 Pa (1.16E-006 mm Hg)
  Log Koa (Koawin est  ): 12.389
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0194 
       Octanol/air (Koa) model:  0.601 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.412 
       Mackay model           :  0.608 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.2741 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.008 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.51 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.79E+004
      Log Koc:  4.253 

 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 = 1.272 (BCF = 18.72)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  3.63E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.207E+008  hours   (9.195E+006 days)
    Half-Life from Model Lake : 2.407E+009  hours   (1.003E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       0.000117        2.02         1000       
   Water     18.4            360          1000       
   Soil      81.5            720          1000       
   Sediment  0.141           3.24e+003    0          
     Persistence Time: 756 hr

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