ChemSpider 2D Image | (2Z)-3-Ethoxyacrylaldehyde | C5H8O2

(2Z)-3-Ethoxyacrylaldehyde

  • Molecular FormulaC5H8O2
  • Average mass100.116 Da
  • Monoisotopic mass100.052429 Da
  • ChemSpider ID4938803
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z)-3-Ethoxyacrylaldehyd [German] [ACD/IUPAC Name]
(2Z)-3-Ethoxyacrylaldehyde [ACD/IUPAC Name]
(2Z)-3-Éthoxyacrylaldéhyde [French] [ACD/IUPAC Name]
2-Propenal, 3-ethoxy-, (2Z)- [ACD/Index Name]
19060-08-3 [RN]
3-Ethoxy-2-propenal
3-Ethoxyacrolein
57155-16-5 [RN]
Acrolein, 3-ethoxy-
β-ethoxyacrolein

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

BRN 2322694 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 154.8±23.0 °C at 760 mmHg
Vapour Pressure: 3.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.2±3.0 kJ/mol
Flash Point: 50.5±16.2 °C
Index of Refraction: 1.416
Molar Refractivity: 27.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.46
ACD/LogD (pH 5.5): 0.45
ACD/BCF (pH 5.5): 1.29
ACD/KOC (pH 5.5): 41.84
ACD/LogD (pH 7.4): 0.45
ACD/BCF (pH 7.4): 1.29
ACD/KOC (pH 7.4): 41.84
Polar Surface Area: 26 Å2
Polarizability: 10.8±0.5 10-24cm3
Surface Tension: 26.9±3.0 dyne/cm
Molar Volume: 108.4±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) =  -0.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  140.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -49.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.34  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.614e+005
       log Kow used: -0.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.41E-006  atm-m3/mole
   Group Method:   6.74E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.175E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.16  (KowWin est)
  Log Kaw used:  -3.744  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.584
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6372
   Biowin2 (Non-Linear Model)     :   0.9952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9916  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8902  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8894
   Biowin6 (MITI Non-Linear Model):   0.9415
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5008
 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):  777 Pa (5.83 mm Hg)
  Log Koa (Koawin est  ): 3.584
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.86E-009 
       Octanol/air (Koa) model:  9.42E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.39E-007 
       Mackay model           :  3.09E-007 
       Octanol/air (Koa) model:  7.54E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.9802 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  51.3394 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.675 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.500 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.070000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.140000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    16.371 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     8.186 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 2.24E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.16 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      870.2  hours   (36.26 days)
    Half-Life from Model Lake :       9577  hours   (399 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.726           5.28         1000       
   Water     47.7            360          1000       
   Soil      51.5            720          1000       
   Sediment  0.0878          3.24e+003    0          
     Persistence Time: 343 hr




                    

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