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ChemSpider 2D Image | isoamyl 2-cyanoacrylate | C9H13NO2

isoamyl 2-cyanoacrylate

  • Molecular FormulaC9H13NO2
  • Average mass167.205 Da
  • Monoisotopic mass167.094635 Da
  • ChemSpider ID27536

More details:

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

19475-26-4 [RN]
2-Cyanoacrylate de 3-méthylbutyle [French] [ACD/IUPAC Name]
2-Propenoic acid, 2-cyano-, 3-methylbutyl ester [ACD/Index Name]
3-Methylbutyl 2-cyanoacrylate [ACD/IUPAC Name]
3-Methylbutyl-2-cyanacrylat [German] [ACD/IUPAC Name]
isoamyl 2-cyanoacrylate
ISOPENTYL 2-CYANOACRYLATE
3-methylbutyl 2-cyanoprop-2-enoate
Acrylic acid, 2-cyano-, isopentyl ester
iso amyl2-cyanoacrylate
More...

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

3977IRA64J [DBID]
BRN 1934875 [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: 244.5±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.2±3.0 kJ/mol
Flash Point: 107.2±9.4 °C
Index of Refraction: 1.444
Molar Refractivity: 45.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.64
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 35.04
ACD/KOC (pH 5.5): 443.86
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 35.04
ACD/KOC (pH 7.4): 443.86
Polar Surface Area: 50 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 33.1±3.0 dyne/cm
Molar Volume: 169.2±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  248.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  13.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.029  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  135.2
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5834.4 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 :   6.40E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.719E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -4.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.402
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1491
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8875  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7703  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6914
   Biowin6 (MITI Non-Linear Model):   0.7745
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5879
 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):  3.77 Pa (0.0283 mm Hg)
  Log Koa (Koawin est  ): 7.402
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.95E-007 
       Octanol/air (Koa) model:  6.19E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.87E-005 
       Mackay model           :  6.36E-005 
       Octanol/air (Koa) model:  0.000495 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.8503 E-12 cm3/molecule-sec
      Half-Life =     1.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.503 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): 4.62E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.01
      Log Koc:  1.556 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.727E-003  L/mol-sec
  Kb Half-Life at pH 8:       8.054  years  
  Kb Half-Life at pH 7:      80.536  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.469 (BCF = 29.46)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  6.4E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1184  hours   (49.34 days)
    Half-Life from Model Lake : 1.303E+004  hours   (542.8 days)

 Removal In Wastewater Treatment:
    Total removal:               4.46  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       1.76            28.8         1000       
   Water     24.4            360          1000       
   Soil      73.5            720          1000       
   Sediment  0.294           3.24e+003    0          
     Persistence Time: 495 hr

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