ChemSpider 2D Image | Isopropenyl acetate | C5H8O2

Isopropenyl acetate

  • Molecular FormulaC5H8O2
  • Average mass100.116 Da
  • Monoisotopic mass100.052429 Da
  • ChemSpider ID7628

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

108-22-5 [RN]
1-methylethenyl acetate
1-methylvinyl acetate
1-PROPEN-2-OL ACETATE
1-Propen-2-ol, acetate [ACD/Index Name]
203-562-7 [EINECS]
4152
4AR9LAS337
Acétate d'isopropényle [French] [ACD/IUPAC Name]
IpA
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

00680_FLUKA [DBID]
10914_FLUKA [DBID]
117781_ALDRICH [DBID]
AI3-17634 [DBID]
BRN 1280347 [DBID]
CCRIS 6537 [DBID]
HSDB 5383 [DBID]
NCGC00091671-01 [DBID]
NSC 2197 [DBID]
NSC2197 [DBID]
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  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      11 Alfa Aesar A15618
      3 Alfa Aesar A15618
      9/16/1933 Alfa Aesar A15618
      9/16/1933 12:00:00 AM Alfa Aesar A15618
      9-16-33 Alfa Aesar A15618
      Danger Alfa Aesar A15618
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A15618
      H225 Alfa Aesar A15618
      P210-P280-P240-P303+P361+P353-P403+P235-P501a Alfa Aesar A15618
  • Gas Chromatography
    • Retention Index (Kovats):

      653 (estimated with error: 47) NIST Spectra mainlib_118799, replib_228411, replib_107470
      641 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 108225; Active phase: SE-30; Substrate: Celite 560 silanized; Data type: Kovats RI; Authors: Allen, I.D.; Haken, J.K., Gas chromatography of homologous esters. Part IV. Influence of stationary phase polarity on retention of unsaturated esters, J. Chromatogr., 51, 1970, 415-422.) NIST Spectra nist ri
      644 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 108225; Active phase: SE-30; Substrate: Celite 560; Data type: Kovats RI; Authors: Germaine, R.W.; Haken, J.K., Gas chromatography of homologous esters. Part 2. Unsaturated esters, J. Chromatogr., 43, 1969, 43-47.) NIST Spectra nist ri
      608 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 108225; 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
      609 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 108225; 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
    • Retention Index (Normal Alkane):

      673 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 108225; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) 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: 97.0±0.0 °C at 760 mmHg
Vapour Pressure: 42.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 33.7±3.0 kJ/mol
Flash Point: 18.9±0.0 °C
Index of Refraction: 1.400
Molar Refractivity: 26.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.28
ACD/LogD (pH 5.5): 1.30
ACD/BCF (pH 5.5): 5.69
ACD/KOC (pH 5.5): 120.79
ACD/LogD (pH 7.4): 1.30
ACD/BCF (pH 7.4): 5.69
ACD/KOC (pH 7.4): 120.79
Polar Surface Area: 26 Å2
Polarizability: 10.5±0.5 10-24cm3
Surface Tension: 23.5±3.0 dyne/cm
Molar Volume: 109.4±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) =  1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  93.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -79.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  42.6  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -92.9 deg C
    BP  (exp database):  97 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9522
       log Kow used: 1.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21850 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.894E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (KowWin est)
  Log Kaw used:  -1.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.406
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8741
   Biowin2 (Non-Linear Model)     :   0.9966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1181  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9323  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7712
   Biowin6 (MITI Non-Linear Model):   0.8982
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7017
 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):  5.41E+003 Pa (40.6 mm Hg)
  Log Koa (Koawin est  ): 2.406
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.54E-010 
       Octanol/air (Koa) model:  6.25E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2E-008 
       Mackay model           :  4.43E-008 
       Octanol/air (Koa) model:  5E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.5782 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.488 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 3.22E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.479
      Log Koc:  0.977 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.662E-001  L/mol-sec
  Kb Half-Life at pH 8:      30.136  days   
  Kb Half-Life at pH 7:     301.358  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.282 (BCF = 1.913)
       log Kow used: 1.28 (estimated)

 Volatilization from Water:
    Henry LC:  0.00183 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.341  hours
    Half-Life from Model Lake :      98.53  hours   (4.105 days)

 Removal In Wastewater Treatment:
    Total removal:              43.49  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.18  percent
    Total to Air:               42.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.3             3.65         1000       
   Water     73.3            360          1000       
   Soil      22.2            720          1000       
   Sediment  0.158           3.24e+003    0          
     Persistence Time: 91.4 hr




                    

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