ChemSpider 2D Image | 2-Ethacrolein | C5H8O

2-Ethacrolein

  • Molecular FormulaC5H8O
  • Average mass84.116 Da
  • Monoisotopic mass84.057518 Da
  • ChemSpider ID63389

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

213-079-3 [EINECS]
2-Ethacrolein
2-Ethylacrolein
2-Methylenbutanal [German] [ACD/IUPAC Name]
2-Methylenebutanal [ACD/IUPAC Name]
2-Méthylènebutanal [French] [ACD/IUPAC Name]
2-methylidenebutanal
922-63-4 [RN]
Butanal, 2-methylene- [ACD/Index Name]
α-ethylacrolein
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

256145_ALDRICH [DBID]
BRN 1098378 [DBID]
CCRIS 4932 [DBID]
ZINC01845569 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      11-23-36/37/38-68 Alfa Aesar B21839
      16-26-33-36/37 Alfa Aesar B21839
      3 Alfa Aesar B21839
      Danger Alfa Aesar B21839
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar B21839
      DANGER: FLAMMABLE, POISON, irritates skin and eyes. Alfa Aesar B21839
      H225-H330-H341-H315-H319-H335 Alfa Aesar B21839
      P210-P303+P361+P353-P304+P340-P305+P351+P338-P320-P405-P501a Alfa Aesar B21839
  • Gas Chromatography
    • Retention Index (Kovats):

      674 (estimated with error: 45) NIST Spectra mainlib_108190
    • Retention Index (Normal Alkane):

      1055 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 50C(6min) => 1C/min => 130C => 10C/min => 240C (15min); CAS no: 922634; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Piveteau, F.; le Guen, S.; Gandemer, G.; Baud, J.-P.; Demaimay, M., Aroma of fresh oysters Crassostrea gigas: composition and aroma notes, J. Agric. Food Chem., 48, 2000, 4851-4857.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 92.5±0.0 °C at 760 mmHg
Vapour Pressure: 51.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 33.2±3.0 kJ/mol
Flash Point: 1.1±0.0 °C
Index of Refraction: 1.399
Molar Refractivity: 25.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.07
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 5.04
ACD/KOC (pH 5.5): 110.83
ACD/LogD (pH 7.4): 1.23
ACD/BCF (pH 7.4): 5.04
ACD/KOC (pH 7.4): 110.83
Polar Surface Area: 17 Å2
Polarizability: 9.9±0.5 10-24cm3
Surface Tension: 22.6±3.0 dyne/cm
Molar Volume: 103.3±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) =  1.23
    Log Kow (Exper. database match) =  1.24
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  100.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -77.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  51.6  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  92.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.121e+004
       log Kow used: 1.24 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37899 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.44E-005  atm-m3/mole
   Group Method:   2.08E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.095E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.24  (exp database)
  Log Kaw used:  -2.517  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.757
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9921
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0356  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9230  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9355
   Biowin6 (MITI Non-Linear Model):   0.9660
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7580
 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):  6.59E+003 Pa (49.4 mm Hg)
  Log Koa (Koawin est  ): 3.757
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.55E-010 
       Octanol/air (Koa) model:  1.4E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.65E-008 
       Mackay model           :  3.64E-008 
       Octanol/air (Koa) model:  1.12E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.4553 E-12 cm3/molecule-sec
      Half-Life =     0.302 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.620 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.182000 E-17 cm3/molecule-sec
      Half-Life =     6.297 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 2.64E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.254
      Log Koc:  0.917 

 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 = 0.255 (BCF = 1.798)
       log Kow used: 1.24 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000208 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.518  hours
    Half-Life from Model Lake :      115.3  hours   (4.803 days)

 Removal In Wastewater Treatment:
    Total removal:              10.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.68  percent
    Total to Air:                9.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.86            6.91         1000       
   Water     47.7            360          1000       
   Soil      49.4            720          1000       
   Sediment  0.102           3.24e+003    0          
     Persistence Time: 199 hr




                    

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