ChemSpider 2D Image | Cyclododecyl acetate | C14H26O2

Cyclododecyl acetate

  • Molecular FormulaC14H26O2
  • Average mass226.355 Da
  • Monoisotopic mass226.193283 Da
  • ChemSpider ID72584

More details:






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

228-297-4 [EINECS]
6221-92-7 [RN]
Acétate de cyclododécyle [French] [ACD/IUPAC Name]
Cyclododecanol, 1-acetate
Cyclododecanol, acetate [ACD/Index Name]
Cyclododecyl acetate [ACD/IUPAC Name]
Cyclododecyl-acetat [German] [ACD/IUPAC Name]
6325-67-3 [RN]
Cyclododecanol acetate
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1670 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 6 ft; Column type: Packed; Start T: 189 C; CAS no: 6221927; Active phase: SE-52; Substrate: Gas Chrom S; Data type: Normal alkane RI; Authors: VandenHeuvel, W.J.A.; Gardiner, W.L.; Horning, E.C., Gas chromatographic behavior of long chain alcohols and their derivatives, J. Chromatogr., 19, 1965, 263-276.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 283.2±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.2±3.0 kJ/mol
Flash Point: 128.4±6.0 °C
Index of Refraction: 1.457
Molar Refractivity: 66.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.62
ACD/LogD (pH 5.5): 5.08
ACD/BCF (pH 5.5): 4306.68
ACD/KOC (pH 5.5): 13896.74
ACD/LogD (pH 7.4): 5.08
ACD/BCF (pH 7.4): 4306.68
ACD/KOC (pH 7.4): 13896.74
Polar Surface Area: 26 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 32.5±5.0 dyne/cm
Molar Volume: 244.8±5.0 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) =  5.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00236  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.5366
       log Kow used: 5.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.067 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-003  atm-m3/mole
   Group Method:   9.52E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.310E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.59  (KowWin est)
  Log Kaw used:  -1.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.738
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8140
   Biowin2 (Non-Linear Model)     :   0.9796
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8391  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7501  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6123
   Biowin6 (MITI Non-Linear Model):   0.7168
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3523
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.315 Pa (0.00236 mm Hg)
  Log Koa (Koawin est  ): 6.738
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.53E-006 
       Octanol/air (Koa) model:  1.34E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000344 
       Mackay model           :  0.000762 
       Octanol/air (Koa) model:  0.000107 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.2817 E-12 cm3/molecule-sec
      Half-Life =     0.527 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.328 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000553 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2854
      Log Koc:  3.455 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.381E-002  L/mol-sec
  Kb Half-Life at pH 8:     237.292  days   
  Kb Half-Life at pH 7:       6.497  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.604 (BCF = 4016)
       log Kow used: 5.59 (estimated)

 Volatilization from Water:
    Henry LC:  0.000952 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.461  hours
    Half-Life from Model Lake :        153  hours   (6.375 days)

 Removal In Wastewater Treatment:
    Total removal:              89.77  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    87.16  percent
    Total to Air:                1.88  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.03            12.7         1000       
   Water     9.58            360          1000       
   Soil      53.4            720          1000       
   Sediment  35.9            3.24e+003    0          
     Persistence Time: 648 hr




                    

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