ChemSpider 2D Image | 2-Octanyl cyanoacetate | C11H19NO2

2-Octanyl cyanoacetate

  • Molecular FormulaC11H19NO2
  • Average mass197.274 Da
  • Monoisotopic mass197.141586 Da
  • ChemSpider ID126099

More details:

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

1-Methylheptyl cyanoacetate
2-Octanyl cyanoacetate [ACD/IUPAC Name]
2-Octanyl-cyanacetat [German] [ACD/IUPAC Name]
2-Octyl cyanoacetate
52688-08-1 [RN]
Acetic acid, 2-cyano-, 1-methylheptyl ester [ACD/Index Name]
Cyanoacétate de 2-octanyle [French] [ACD/IUPAC Name]
Cyanoacetic acid 1-methylheptyl ester
NC1VOY6&1 [WLN]
[52688-08-1] [RN]
More...

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 241.4±8.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.8±3.0 kJ/mol
    Flash Point: 105.4±5.2 °C
    Index of Refraction: 1.440
    Molar Refractivity: 54.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.07
    ACD/LogD (pH 5.5): 0.78
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.06
    ACD/LogD (pH 7.4): 0.51
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.28
    Polar Surface Area: 50 Å2
    Polarizability: 21.7±0.5 10-24cm3
    Surface Tension: 33.9±3.0 dyne/cm
    Molar Volume: 207.4±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  43.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00256  (Modified Grain method)
    Subcooled liquid VP: 0.00377 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):  83.64
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  341.37 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.29E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.945E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -4.665  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2432
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1194  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9959  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7873
   Biowin6 (MITI Non-Linear Model):   0.8836
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5212
 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):  0.503 Pa (0.00377 mm Hg)
  Log Koa (Koawin est  ): 7.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.97E-006 
       Octanol/air (Koa) model:  8.81E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000216 
       Mackay model           :  0.000477 
       Octanol/air (Koa) model:  0.000704 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.0085 E-12 cm3/molecule-sec
      Half-Life =     0.972 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.659 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000346 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  143.2
      Log Koc:  2.156 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.859E+000  L/mol-sec
  Kb Half-Life at pH 8:      21.732  hours  
  Kb Half-Life at pH 7:       9.055  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.525 (BCF = 33.48)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  5.29E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1556  hours   (64.83 days)
    Half-Life from Model Lake : 1.709E+004  hours   (712.2 days)

 Removal In Wastewater Treatment:
    Total removal:               4.89  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.5             23.3         1000       
   Water     24.2            360          1000       
   Soil      74              720          1000       
   Sediment  0.33            3.24e+003    0          
     Persistence Time: 496 hr

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