ChemSpider 2D Image | 5-Nonylsalicylaldoxime | C16H25NO2

5-Nonylsalicylaldoxime

  • Molecular FormulaC16H25NO2
  • Average mass263.375 Da
  • Monoisotopic mass263.188538 Da
  • ChemSpider ID11220301

  • Double-bond stereo - Double-bond stereo

More details:

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

5-Nonylsalicylaldehyde oxime
2-[(E)-(Hydroxyimino)methyl]-4-nonylphenol [ACD/IUPAC Name]
2-[(E)-(Hydroxyimino)methyl]-4-nonylphenol [German] [ACD/IUPAC Name]
2-[(E)-(Hydroxyimino)méthyl]-4-nonylphénol [French] [ACD/IUPAC Name]
256-798-8 [EINECS]
2-hydroxy-5-nonylbenzaldehyde oxime
2-HYDROXY-5-NONYL-BENZALDEHYDE OXIME
50849-47-3 [RN]
5-Nonylsalicylaldoxime
Benzaldehyde, 2-hydroxy-5-nonyl-, oxime [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

44ETY4538X [DBID]
UNII:44ETY4538X [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 395.8±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.1±3.0 kJ/mol
    Flash Point: 253.5±15.2 °C
    Index of Refraction: 1.514
    Molar Refractivity: 78.3±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 6.59
    ACD/LogD (pH 5.5): 6.37
    ACD/BCF (pH 5.5): 40664.39
    ACD/KOC (pH 5.5): 69317.70
    ACD/LogD (pH 7.4): 6.36
    ACD/BCF (pH 7.4): 40288.25
    ACD/KOC (pH 7.4): 68676.51
    Polar Surface Area: 53 Å2
    Polarizability: 31.0±0.5 10-24cm3
    Surface Tension: 36.9±7.0 dyne/cm
    Molar Volume: 260.1±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) =  5.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.6E-009  (Modified Grain method)
    Subcooled liquid VP: 1.22E-007 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):  0.7471
       log Kow used: 5.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.79321 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 :   3.96E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.525E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.86  (KowWin est)
  Log Kaw used:  -7.791  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.651
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9011
   Biowin2 (Non-Linear Model)     :   0.9307
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8970  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7080  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2983
   Biowin6 (MITI Non-Linear Model):   0.2563
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3264
 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):  1.63E-005 Pa (1.22E-007 mm Hg)
  Log Koa (Koawin est  ): 13.651
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.184 
       Octanol/air (Koa) model:  11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.869 
       Mackay model           :  0.937 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.8840 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.074 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.903 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.588E+005
      Log Koc:  5.555 

 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 = 2.813 (BCF = 650.8)
       log Kow used: 5.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.96E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.399E+006  hours   (9.998E+004 days)
    Half-Life from Model Lake : 2.618E+007  hours   (1.091E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              91.45  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.69  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       0.0315          4.15         1000       
   Water     7.11            360          1000       
   Soil      50.7            720          1000       
   Sediment  42.1            3.24e+003    0          
     Persistence Time: 1.18e+003 hr

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