ChemSpider 2D Image | (1E)-3-{[(E)-2-Methoxyvinyl]oxy}(1-~2~H_1_)-1-propene | C6H9DO2

(1E)-3-{[(E)-2-Methoxyvinyl]oxy}(1-2H1)-1-propene

  • Molecular FormulaC6H9DO2
  • Average mass115.149 Da
  • Monoisotopic mass115.074356 Da
  • ChemSpider ID17616699

  • Double-bond stereo - Double-bond stereo

    Non-standard isotope - Non-standard isotope

More details:

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

(1E)-3-{[(E)-2-Methoxyvinyl]oxy}(1-2H1)-1-propen [German] [ACD/IUPAC Name]
(1E)-3-{[(E)-2-Methoxyvinyl]oxy}(1-2H1)-1-propene [ACD/IUPAC Name]
(1E)-3-{[(E)-2-Méthoxyvinyl]oxy}(1-2H1)-1-propène [French] [ACD/IUPAC Name]
1-Propene-1-d, 3-[[(E)-2-methoxyethenyl]oxy]-, (1E)- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 147.9±33.0 °C at 760 mmHg
Vapour Pressure: 5.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 36.9±3.0 kJ/mol
Flash Point: 40.5±24.9 °C
Index of Refraction: 1.427
Molar Refractivity: 33.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.28
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 4.31
ACD/KOC (pH 5.5): 99.02
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 4.31
ACD/KOC (pH 7.4): 99.02
Polar Surface Area: 18 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 24.3±3.0 dyne/cm
Molar Volume: 129.0±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) =  0.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  127.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -58.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  13.9  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.58e+004
       log Kow used: 0.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6601e+005 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 :   6.99E-004  atm-m3/mole
   Group Method:   1.47E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.558E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.42  (KowWin est)
  Log Kaw used:  -1.544  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.964
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0015
   Biowin2 (Non-Linear Model)     :   0.0042
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9296  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6636  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4563
   Biowin6 (MITI Non-Linear Model):   0.4031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0996
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.73E+003 Pa (13 mm Hg)
  Log Koa (Koawin est  ): 1.964
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E-009 
       Octanol/air (Koa) model:  2.26E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.25E-008 
       Mackay model           :  1.38E-007 
       Octanol/air (Koa) model:  1.81E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.1430 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 140.9870 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.002 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.910 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.387500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     5.575000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     8.119 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     4.933 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.5
      Log Koc:  0.176 

 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: 0.42 (estimated)

 Volatilization from Water:
    Henry LC:  0.000147 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      5.346  hours
    Half-Life from Model Lake :      147.9  hours   (6.163 days)

 Removal In Wastewater Treatment:
    Total removal:               8.57  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.66  percent
    Total to Air:                6.82  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.706           1.61         1000       
   Water     53.3            360          1000       
   Soil      45.9            720          1000       
   Sediment  0.0998          3.24e+003    0          
     Persistence Time: 196 hr

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