ChemSpider 2D Image | 5,8-Diethyl-7-hydroxy-6-dodecanone oxime | C16H33NO2

5,8-Diethyl-7-hydroxy-6-dodecanone oxime

  • Molecular FormulaC16H33NO2
  • Average mass271.439 Da
  • Monoisotopic mass271.251129 Da
  • ChemSpider ID4522013
  • Double-bond stereo - Double-bond stereo


More details:






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

(7E)-5,8-Diethyl-7-(hydroxyimino)-6-dodecanol [ACD/IUPAC Name]
(7E)-5,8-Diethyl-7-(hydroxyimino)-6-dodecanol [German] [ACD/IUPAC Name]
(7E)-5,8-Diéthyl-7-(hydroxyimino)-6-dodécanol [French] [ACD/IUPAC Name]
5,8-Diethyl-7-hydroxy-6-dodecanone oxime
5,8-diethyl-7-hydroxydodecan-6-one oxime
6-Dodecanone, 5,8-diethyl-7-hydroxy-, oxime [ACD/Index Name]
6-Dodecanone, 5,8-diethyl-7-hydroxy-, oxime, (6E)- [ACD/Index Name]
5,8-Diethyl-7-(hydroxyimino)dodecan-6-ol
5,8-Diethyl-7-hydroxydodecan-6-oneoxime
6873-77-4 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 386.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 73.5±6.0 kJ/mol
Flash Point: 246.3±12.4 °C
Index of Refraction: 1.473
Molar Refractivity: 80.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.68
ACD/LogD (pH 5.5): 4.92
ACD/BCF (pH 5.5): 3251.61
ACD/KOC (pH 5.5): 11364.61
ACD/LogD (pH 7.4): 4.92
ACD/BCF (pH 7.4): 3251.44
ACD/KOC (pH 7.4): 11364.02
Polar Surface Area: 53 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 30.7±7.0 dyne/cm
Molar Volume: 286.0±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) =  5.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-007  (Modified Grain method)
    Subcooled liquid VP: 5.37E-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):  0.1637
       log Kow used: 5.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25757 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.538E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.90  (KowWin est)
  Log Kaw used:  -6.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.235
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9939
   Biowin2 (Non-Linear Model)     :   0.9813
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3560  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1237  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3107
   Biowin6 (MITI Non-Linear Model):   0.2512
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2745
 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):  7.16E-005 Pa (5.37E-007 mm Hg)
  Log Koa (Koawin est  ): 12.235
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0419 
       Octanol/air (Koa) model:  0.422 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.602 
       Mackay model           :  0.77 
       Octanol/air (Koa) model:  0.971 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.5494 E-12 cm3/molecule-sec
      Half-Life =     0.375 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.496 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.686 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9366
      Log Koc:  3.972 

 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 = 2.844 (BCF = 698.1)
       log Kow used: 5.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.537E+004  hours   (3557 days)
    Half-Life from Model Lake : 9.314E+005  hours   (3.881E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              91.68  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.91  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       0.295           8.99         1000       
   Water     10.1            208          1000       
   Soil      50.1            416          1000       
   Sediment  39.5            1.87e+003    0          
     Persistence Time: 594 hr




                    

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