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ChemSpider 2D Image | Octyl cyanoacetate | C11H19NO2

Octyl cyanoacetate

  • Molecular FormulaC11H19NO2
  • Average mass197.274 Da
  • Monoisotopic mass197.141586 Da
  • ChemSpider ID3586324

More details:

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

15666-97-4 [RN]
Acetic acid, 2-cyano-, octyl ester [ACD/Index Name]
Cyanoacétate d'octyle [French] [ACD/IUPAC Name]
MFCD00075425 [MDL number]
octyl 2-cyanoacetate
Octyl cyanoacetate [ACD/IUPAC Name]
Octyl-cyanacetat [German] [ACD/IUPAC Name]
(2-ethyl)hexyl cyanoacetate
[15666-97-4] [RN]
13361-34-7 [RN]
More...

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

348953_ALDRICH [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 323.7±0.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.6±3.0 kJ/mol
    Flash Point: 109.5±5.2 °C
    Index of Refraction: 1.441
    Molar Refractivity: 54.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.25
    ACD/LogD (pH 5.5): 1.18
    ACD/BCF (pH 5.5): 1.43
    ACD/KOC (pH 5.5): 11.06
    ACD/LogD (pH 7.4): 0.84
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.95
    Polar Surface Area: 50 Å2
    Polarizability: 21.7±0.5 10-24cm3
    Surface Tension: 34.8±3.0 dyne/cm
    Molar Volume: 207.0±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00126  (Modified Grain method)
    Subcooled liquid VP: 0.00233 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):  72.39
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  203.69 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]:  4.518E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -4.665  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.625
      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)    :   0.9364
   Biowin6 (MITI Non-Linear Model):   0.9510
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8186
 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):  0.311 Pa (0.00233 mm Hg)
  Log Koa (Koawin est  ): 7.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.66E-006 
       Octanol/air (Koa) model:  1.04E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000349 
       Mackay model           :  0.000772 
       Octanol/air (Koa) model:  0.000827 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.2745 E-12 cm3/molecule-sec
      Half-Life =     1.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.492 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00056 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  163
      Log Koc:  2.212 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.456E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.800  days   
  Kb Half-Life at pH 7:      18.005  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.581 (BCF = 38.14)
       log Kow used: 2.96 (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:               5.39  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       1.55            25           1000       
   Water     23.9            360          1000       
   Soil      74.2            720          1000       
   Sediment  0.371           3.24e+003    0          
     Persistence Time: 500 hr

    Click to predict properties on the Chemicalize site


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