ChemSpider 2D Image | 1-[(Cyclododecylideneamino)oxy]ethanone | C14H25NO2

1-[(Cyclododecylideneamino)oxy]ethanone

  • Molecular FormulaC14H25NO2
  • Average mass239.354 Da
  • Monoisotopic mass239.188522 Da
  • ChemSpider ID4239388

More details:

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

1-[(Cyclododecylidenamino)oxy]ethanon [German] [ACD/IUPAC Name]
1-[(Cyclododecylideneamino)oxy]ethanone [ACD/IUPAC Name]
1-[(Cyclododécylidèneamino)oxy]éthanone [French] [ACD/IUPAC Name]
Cyclododecanone, O-acetyloxime [ACD/Index Name]
(cyclododecylideneamino) acetate
352641-94-2 [RN]
cyclododecanone O-acetyl oxime
cyclododecanone O-acetyloxime
CYCLODODECYLIDENEAMINO ACETATE

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 342.7±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.7±3.0 kJ/mol
    Flash Point: 130.7±17.6 °C
    Index of Refraction: 1.499
    Molar Refractivity: 69.6±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.36
    ACD/LogD (pH 5.5): 4.20
    ACD/BCF (pH 5.5): 915.70
    ACD/KOC (pH 5.5): 4588.01
    ACD/LogD (pH 7.4): 4.20
    ACD/BCF (pH 7.4): 915.70
    ACD/KOC (pH 7.4): 4588.01
    Polar Surface Area: 39 Å2
    Polarizability: 27.6±0.5 10-24cm3
    Surface Tension: 35.1±7.0 dyne/cm
    Molar Volume: 237.1±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) =  5.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000668  (Modified Grain method)
    Subcooled liquid VP: 0.000722 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):  0.6188
       log Kow used: 5.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.711 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.400E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.43  (KowWin est)
  Log Kaw used:  -0.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.361
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6336
   Biowin2 (Non-Linear Model)     :   0.4037
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6702  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5024  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2175
   Biowin6 (MITI Non-Linear Model):   0.1464
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5636
 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):  0.0963 Pa (0.000722 mm Hg)
  Log Koa (Koawin est  ): 6.361
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.12E-005 
       Octanol/air (Koa) model:  5.64E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00112 
       Mackay model           :  0.00249 
       Octanol/air (Koa) model:  4.51E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.5857 E-12 cm3/molecule-sec
      Half-Life =     0.686 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.235 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00181 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6763
      Log Koc:  3.830 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.580E-001  L/mol-sec
  Kb Half-Life at pH 8:      12.192  days   
  Kb Half-Life at pH 7:     121.922  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.484 (BCF = 3051)
       log Kow used: 5.43 (estimated)

 Volatilization from Water:
    Henry LC:  0.00287 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.894  hours
    Half-Life from Model Lake :      150.4  hours   (6.266 days)

 Removal In Wastewater Treatment:
    Total removal:              89.20  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    81.85  percent
    Total to Air:                6.70  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.681           16.5         1000       
   Water     5.63            900          1000       
   Soil      62.3            1.8e+003     1000       
   Sediment  31.4            8.1e+003     0          
     Persistence Time: 1.38e+003 hr

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