ChemSpider 2D Image | 2-Octyl cyanoacrylate | C12H19NO2

2-Octyl cyanoacrylate

  • Molecular FormulaC12H19NO2
  • Average mass209.285 Da
  • Monoisotopic mass209.141586 Da
  • ChemSpider ID7991439

More details:






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

133978-15-1 [RN]
1-Methylheptyl 2-cyano-2-propenoate
2-Cyanoacrylate de 2-octanyle [French] [ACD/IUPAC Name]
2-Octanyl 2-cyanoacrylate [ACD/IUPAC Name]
2-Octanyl-2-cyanacrylat [German] [ACD/IUPAC Name]
2-Octyl cyanoacrylate [Wiki]
2-Propenoic acid, 2-cyano-, 1-methylheptyl ester [ACD/Index Name]
NCYU1&VOY6&1 [WLN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 297.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.7±3.0 kJ/mol
Flash Point: 137.2±9.4 °C
Index of Refraction: 1.451
Molar Refractivity: 58.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 3.77
ACD/BCF (pH 5.5): 431.37
ACD/KOC (pH 5.5): 2676.88
ACD/LogD (pH 7.4): 3.77
ACD/BCF (pH 7.4): 431.37
ACD/KOC (pH 7.4): 2676.88
Polar Surface Area: 50 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 218.8±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00177  (Modified Grain method)
    Subcooled liquid VP: 0.00224 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):  4.613
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  178.82 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]:  1.057E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -4.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.502
      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)    :   0.7145
   Biowin6 (MITI Non-Linear Model):   0.7871
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3481
 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):  0.299 Pa (0.00224 mm Hg)
  Log Koa (Koawin est  ): 8.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E-005 
       Octanol/air (Koa) model:  7.8E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000363 
       Mackay model           :  0.000803 
       Octanol/air (Koa) model:  0.0062 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.8319 E-12 cm3/molecule-sec
      Half-Life =     0.773 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.279 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): 0.000583 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  236.7
      Log Koc:  2.374 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.415E-003  L/mol-sec
  Kb Half-Life at pH 8:       9.093  years  
  Kb Half-Life at pH 7:      90.927  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.604 (BCF = 401.5)
       log Kow used: 4.29 (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:              44.76  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.28  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.33            18.5         1000       
   Water     22.4            360          1000       
   Soil      70.9            720          1000       
   Sediment  5.39            3.24e+003    0          
     Persistence Time: 504 hr




                    

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