ChemSpider 2D Image | Ethyl cyano(cyclododecylidene)acetate | C17H27NO2

Ethyl cyano(cyclododecylidene)acetate

  • Molecular FormulaC17H27NO2
  • Average mass277.402 Da
  • Monoisotopic mass277.204193 Da
  • ChemSpider ID2833045

More details:

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

Acetic acid, 2-cyano-2-cyclododecylidene-, ethyl ester [ACD/Index Name]
Cyano(cyclododécylidène)acétate d'éthyle [French] [ACD/IUPAC Name]
Ethyl cyano(cyclododecylidene)acetate [ACD/IUPAC Name]
Ethyl-cyan(cyclododecyliden)acetat [German] [ACD/IUPAC Name]
184866-86-2 [RN]
acetic acid, cyanocyclododecylidene-, ethyl ester
ethyl 2-cyano-2-cyclododecylideneacetate
MFCD03487112 [MDL number]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 408.4±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.0±3.0 kJ/mol
    Flash Point: 199.9±10.8 °C
    Index of Refraction: 1.472
    Molar Refractivity: 79.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.78
    ACD/LogD (pH 5.5): 5.45
    ACD/BCF (pH 5.5): 8190.78
    ACD/KOC (pH 5.5): 22016.52
    ACD/LogD (pH 7.4): 5.45
    ACD/BCF (pH 7.4): 8190.78
    ACD/KOC (pH 7.4): 22016.52
    Polar Surface Area: 50 Å2
    Polarizability: 31.6±0.5 10-24cm3
    Surface Tension: 35.9±3.0 dyne/cm
    Molar Volume: 284.6±3.0 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) =  6.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-006  (Modified Grain method)
    Subcooled liquid VP: 1.85E-005 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):  0.01761
       log Kow used: 6.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70.43 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.79E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.032E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.68  (KowWin est)
  Log Kaw used:  -3.810  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.490
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0967
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6440  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6113  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5691
   Biowin6 (MITI Non-Linear Model):   0.5617
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3658
 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):  0.00247 Pa (1.85E-005 mm Hg)
  Log Koa (Koawin est  ): 10.490
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00122 
       Octanol/air (Koa) model:  0.00759 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0421 
       Mackay model           :  0.0887 
       Octanol/air (Koa) model:  0.378 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.8368 E-12 cm3/molecule-sec
      Half-Life =     0.468 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.620 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.369687 E-17 cm3/molecule-sec
      Half-Life =     3.100 Days (at 7E11 mol/cm3)
      Half-Life =     74.398 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0654 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6286
      Log Koc:  3.798 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.447 (BCF = 2.8e+004)
       log Kow used: 6.68 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        259  hours   (10.79 days)
    Half-Life from Model Lake :       2965  hours   (123.5 days)

 Removal In Wastewater Treatment:
    Total removal:              93.64  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.86  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       0.136           9.77         1000       
   Water     2.41            900          1000       
   Soil      30              1.8e+003     1000       
   Sediment  67.4            8.1e+003     0          
     Persistence Time: 2.95e+003 hr

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