ChemSpider 2D Image | 3-ETHOXYPROPENE | C5H10O

3-ETHOXYPROPENE

  • Molecular FormulaC5H10O
  • Average mass86.132 Da
  • Monoisotopic mass86.073166 Da
  • ChemSpider ID13876164

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Featured data source



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

1-Propene, 3-ethoxy- [ACD/Index Name]
209-169-7 [EINECS]
3-Ethoxy-1-propen [German] [ACD/IUPAC Name]
3-Ethoxy-1-propene [ACD/IUPAC Name]
3-Éthoxy-1-propène [French] [ACD/IUPAC Name]
3-ethoxyprop-1-ene
3-ETHOXYPROPENE
557-31-3 [RN]
Allyl ethyl ether
Ethyl 2-propenyl ether
More...

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

MFCD00009255 [DBID]
SM8T658RE3 [DBID]
02900_FLUKA [DBID]
238228_ALDRICH [DBID]
AI3-24223 [DBID]
UN2335 [DBID]
UNII:SM8T658RE3 [DBID]
UNII-SM8T658RE3 [DBID]
ZINC02034774 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      11-19-20/22 Alfa Aesar B22276
      3 Alfa Aesar B22276
      9-16-23-33-36 Alfa Aesar B22276
      Danger Alfa Aesar B22276
      DANGER: CORROSIVE, POISON, burns skin and eyes Alfa Aesar B22276
      DANGER: CORROSIVE, POISON, irritates skin and eyes Alfa Aesar B22276
      H225-H302-H332-EUH019 Alfa Aesar B22276
      P210-P261-P280-P303+P361+P353-P403+P235-P501a Alfa Aesar B22276
  • Gas Chromatography
    • Retention Index (Kovats):

      584 (estimated with error: 68) NIST Spectra mainlib_238290, replib_588
      567 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.1 m; Column type: Packed; Start T: 130 C; CAS no: 557313; Active phase: Apiezon M; Substrate: Chromosorb W, AW-DMCS; Data type: Kovats RI; Authors: Golovnya, R.V.; Misharina, T.A.; Garbuzov, V.G., Gas chromatographic characterization of sulfur-containing compounds. 4. The effect of unsaturated radicals on the retention indices of the vinyl, allyl, and propargyl alkyl sulfides, Izv. Akad. Nauk SSSR Ser. Khim., 11, 1978, 2266-2270, In original 2539-2543., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 557313; 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
      570 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 557313; 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):

      586 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 557313; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      593.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 260 C; Start time: 5 min; CAS no: 557313; Active phase: DB-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
      571 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 557313; Active phase: Apieson L; Carrier gas: not specified; Substrate: not specified; Data type: Normal alkane RI; Authors: Kurdina, Z.G.; Markovich, V.E.; Sakharov, V.M., Gas chromatography of cyclic O-containing compounds, in Gas chromatography, Issue # 10, NIITEKhim, Moscow, 1969, 128-133.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.8±0.1 g/cm3
Boiling Point: 63.3±9.0 °C at 760 mmHg
Vapour Pressure: 184.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.3±3.0 kJ/mol
Flash Point: -20.6±0.0 °C
Index of Refraction: 1.390
Molar Refractivity: 26.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.28
ACD/LogD (pH 5.5): 1.30
ACD/BCF (pH 5.5): 5.72
ACD/KOC (pH 5.5): 121.34
ACD/LogD (pH 7.4): 1.30
ACD/BCF (pH 7.4): 5.72
ACD/KOC (pH 7.4): 121.34
Polar Surface Area: 9 Å2
Polarizability: 10.6±0.5 10-24cm3
Surface Tension: 20.6±3.0 dyne/cm
Molar Volume: 112.5±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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  70.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -89.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  157  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  67.6 deg C
    VP  (exp database):  1.53E+02 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8039
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16604 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-003  atm-m3/mole
   Group Method:   9.30E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.213E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -1.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.612
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3592
   Biowin2 (Non-Linear Model)     :   0.1619
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0002  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7137  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5752
   Biowin6 (MITI Non-Linear Model):   0.7101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3307
 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):  2.04E+004 Pa (153 mm Hg)
  Log Koa (Koawin est  ): 2.612
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47E-010 
       Octanol/air (Koa) model:  1E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.31E-009 
       Mackay model           :  1.18E-008 
       Octanol/air (Koa) model:  8.04E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.1708 E-12 cm3/molecule-sec
      Half-Life =     0.280 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.363 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 8.54E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.106
      Log Koc:  0.909 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.381 (BCF = 2.404)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  0.00093 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.531  hours
    Half-Life from Model Lake :      94.52  hours   (3.938 days)

 Removal In Wastewater Treatment:
    Total removal:              29.45  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.42  percent
    Total to Air:               27.96  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.48            5.2          1000       
   Water     61.2            360          1000       
   Soil      34.1            720          1000       
   Sediment  0.139           3.24e+003    0          
     Persistence Time: 117 hr




                    

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