ChemSpider 2D Image | Methyl cyanoacrylate | C5H5NO2

Methyl cyanoacrylate

  • Molecular FormulaC5H5NO2
  • Average mass111.099 Da
  • Monoisotopic mass111.032028 Da
  • ChemSpider ID8387

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Featured data source



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

137-05-3 [RN]
2-Cyanoacrylate de méthyle [French] [ACD/IUPAC Name]
2-Cyanoacrylic Acid Methyl Ester
2-Propenoic acid, 2-cyano-, methyl ester [ACD/Index Name]
ad/here
Methyl 2-cyanoacrylate [ACD/IUPAC Name]
methyl 2-cyanoprop-2-enoate
Methyl a-Cyanoacrylate
Methyl cyanoacrylate [Wiki]
Methyl-2-cyanacrylat [German] [ACD/IUPAC Name]
More...

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

AI3-52263 [DBID]
AIDS018264 [DBID]
AIDS-018264 [DBID]
BRN 0606076 [DBID]
BRN 0774068 [DBID]
BRN 1751282 [DBID]
CCRIS 1692 [DBID]
FEMA No. 3240 [DBID]
HSDB 1207 [DBID]
HSDB 2022 [DBID]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 174.5±23.0 °C at 760 mmHg
Vapour Pressure: 1.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.1±3.0 kJ/mol
Flash Point: 67.6±9.4 °C
Index of Refraction: 1.428
Molar Refractivity: 26.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.31
ACD/LogD (pH 5.5): 0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 32.24
ACD/LogD (pH 7.4): 0.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 32.24
Polar Surface Area: 50 Å2
Polarizability: 10.5±0.5 10-24cm3
Surface Tension: 34.5±3.0 dyne/cm
Molar Volume: 102.8±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) =  0.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  183.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -20.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.796  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  47-49 @ 1.8 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9481
       log Kow used: 0.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.253e+005 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 :   2.06E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.227E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.93  (KowWin est)
  Log Kaw used:  -5.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.005
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1758
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0115  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8512  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8098
   Biowin6 (MITI Non-Linear Model):   0.8884
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7813
 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):  96.5 Pa (0.724 mm Hg)
  Log Koa (Koawin est  ): 6.005
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.11E-008 
       Octanol/air (Koa) model:  2.48E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.12E-006 
       Mackay model           :  2.49E-006 
       Octanol/air (Koa) model:  1.99E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.0960 E-12 cm3/molecule-sec
      Half-Life =     3.455 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    41.457 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): 1.8E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.712
      Log Koc:  0.570 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.403E-003  L/mol-sec
  Kb Half-Life at pH 8:       6.455  years  
  Kb Half-Life at pH 7:      64.549  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2997  hours   (124.9 days)
    Half-Life from Model Lake : 3.278E+004  hours   (1366 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.46            80.8         1000       
   Water     39              360          1000       
   Soil      58.4            720          1000       
   Sediment  0.0772          3.24e+003    0          
     Persistence Time: 463 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  183.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -20.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.796  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  47-49 @ 1.8 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9481
       log Kow used: 0.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.253e+005 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 :   2.06E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.227E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.93  (KowWin est)
  Log Kaw used:  -5.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.005
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1758
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0115  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8512  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8098
   Biowin6 (MITI Non-Linear Model):   0.8884
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7813
 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):  96.5 Pa (0.724 mm Hg)
  Log Koa (Koawin est  ): 6.005
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.11E-008 
       Octanol/air (Koa) model:  2.48E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.12E-006 
       Mackay model           :  2.49E-006 
       Octanol/air (Koa) model:  1.99E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.0960 E-12 cm3/molecule-sec
      Half-Life =     3.455 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    41.457 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): 1.8E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.712
      Log Koc:  0.570 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.403E-003  L/mol-sec
  Kb Half-Life at pH 8:       6.455  years  
  Kb Half-Life at pH 7:      64.549  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2997  hours   (124.9 days)
    Half-Life from Model Lake : 3.278E+004  hours   (1366 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.46            80.8         1000       
   Water     39              360          1000       
   Soil      58.4            720          1000       
   Sediment  0.0772          3.24e+003    0          
     Persistence Time: 463 hr




                    

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