ChemSpider 2D Image | Octyl cyanoacrylate | C12H19NO2

Octyl cyanoacrylate

  • Molecular FormulaC12H19NO2
  • Average mass209.285 Da
  • Monoisotopic mass209.141586 Da
  • ChemSpider ID21678

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229-748-8 [EINECS]
2-Cyano-2-propenoic Acid Octyl Ester
2-Cyanoacrylate d'octyle [French] [ACD/IUPAC Name]
2-Propenoic acid, 2-cyano-, octyl ester [ACD/Index Name]
6701-17-3 [RN]
Ocrilato [Spanish]
Ocrilatum [Latin]
Ocrylate [USAN]
Octyl 2-cyanoacrylate [ACD/IUPAC Name]
Octyl cyanoacrylate [Wiki]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 303.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.3±3.0 kJ/mol
Flash Point: 140.4±9.9 °C
Index of Refraction: 1.452
Molar Refractivity: 58.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 980.92
ACD/KOC (pH 5.5): 4819.62
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 980.92
ACD/KOC (pH 7.4): 4819.62
Polar Surface Area: 50 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 34.1±3.0 dyne/cm
Molar Volume: 218.4±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000753  (Modified Grain method)
    Subcooled liquid VP: 0.0014 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):  3.993
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  106.7 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 :   1.50E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.193E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -4.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.572
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2375
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0928  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9786  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8636
   Biowin6 (MITI Non-Linear Model):   0.9044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6455
 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):  0.187 Pa (0.0014 mm Hg)
  Log Koa (Koawin est  ): 8.572
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E-005 
       Octanol/air (Koa) model:  9.16E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00058 
       Mackay model           :  0.00128 
       Octanol/air (Koa) model:  0.00728 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.0979 E-12 cm3/molecule-sec
      Half-Life =     0.817 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.799 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.008750 E-17 cm3/molecule-sec
      Half-Life =   130.971 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000932 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  269.5
      Log Koc:  2.431 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.215E-003  L/mol-sec
  Kb Half-Life at pH 8:      18.080  years  
  Kb Half-Life at pH 7:     180.797  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.660 (BCF = 45.74)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      566.1  hours   (23.59 days)
    Half-Life from Model Lake :       6297  hours   (262.4 days)

 Removal In Wastewater Treatment:
    Total removal:              48.54  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.04  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.38            19.5         1000       
   Water     22.1            360          1000       
   Soil      70.3            720          1000       
   Sediment  6.21            3.24e+003    0          
     Persistence Time: 509 hr




                    

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