ChemSpider 2D Image | Allyl acrylate | C6H8O2

Allyl acrylate

  • Molecular FormulaC6H8O2
  • Average mass112.127 Da
  • Monoisotopic mass112.052429 Da
  • ChemSpider ID13836680

More details:






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

2-Propenoic acid, 2-propen-1-yl ester [ACD/Index Name]
Acrylate d'allyle [French] [ACD/IUPAC Name]
Allyl acrylate [ACD/IUPAC Name]
Allyl-acrylat [German] [ACD/IUPAC Name]
prop-2-en-1-yl prop-2-enoate
213-662-2 [EINECS]
2-propenoic acid 2-propenyl ester
2-PROPENOIC ACID, 2-PROPENYL ESTER
2-Propenyl ester of 2-propenoic acid
83792-47-6 [RN]
More...

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

MFCD00014949 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Prone to polymerization. Flammable. Incompatible with strongoxidizing agents, acids, bases. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      10-22-23/24-36/37/38 Alfa Aesar 44463, L10138
      26-36/37/39-45 Alfa Aesar 44463, L10138
      6.1 Alfa Aesar 44463, L10138
      Danger Alfa Aesar 44463, L10138
      DANGER: FLAMMABLE, POISON, severe irritant Alfa Aesar 44463, L10138
      H311-H330-H226-H302-H315-H319-H335 Alfa Aesar 44463, L10138
      P210-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P361-P405-P501a Alfa Aesar 44463, L10138
      Safety glasses, good ventilation. Remove sources ofignition from the working area. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      765 (estimated with error: 47) NIST Spectra mainlib_291556, replib_1664
      734 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 999553; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      742 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 999553; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 123.0±9.0 °C at 760 mmHg
Vapour Pressure: 13.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.1±3.0 kJ/mol
Flash Point: 33.0±9.9 °C
Index of Refraction: 1.426
Molar Refractivity: 31.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.55
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 6.78
ACD/KOC (pH 5.5): 136.92
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 6.78
ACD/KOC (pH 7.4): 136.92
Polar Surface Area: 26 Å2
Polarizability: 12.3±0.5 10-24cm3
Surface Tension: 25.9±3.0 dyne/cm
Molar Volume: 121.2±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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  122.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -59.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  14.1  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4848
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4474.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-004  atm-m3/mole
   Group Method:   6.43E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.291E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -2.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.876
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8683
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0916  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9149  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8088
   Biowin6 (MITI Non-Linear Model):   0.9118
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5928
 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):  1.75E+003 Pa (13.1 mm Hg)
  Log Koa (Koawin est  ): 3.876
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72E-009 
       Octanol/air (Koa) model:  1.85E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.2E-008 
       Mackay model           :  1.37E-007 
       Octanol/air (Koa) model:  1.48E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.9994 E-12 cm3/molecule-sec
      Half-Life =     0.289 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.469 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.375000 E-17 cm3/molecule-sec
      Half-Life =     0.833 Days (at 7E11 mol/cm3)
      Half-Life =     20.003 Hrs
   Fraction sorbed to airborne particulates (phi): 9.97E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.85
      Log Koc:  1.339 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.000E-002  L/mol-sec
  Kb Half-Life at pH 8:     114.599  days   
  Kb Half-Life at pH 7:       3.138  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.512 (BCF = 3.248)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  6.43E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      10.72  hours
    Half-Life from Model Lake :      205.8  hours   (8.573 days)

 Removal In Wastewater Treatment:
    Total removal:               5.23  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  percent
    Total to Air:                3.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.09            5.15         1000       
   Water     38.4            360          1000       
   Soil      60.5            720          1000       
   Sediment  0.0948          3.24e+003    0          
     Persistence Time: 306 hr




                    

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