ChemSpider 2D Image | (3E)-1,1-Dichloro-4-ethoxy-3-buten-2-one | C6H8Cl2O2

(3E)-1,1-Dichloro-4-ethoxy-3-buten-2-one

  • Molecular FormulaC6H8Cl2O2
  • Average mass183.033 Da
  • Monoisotopic mass181.990128 Da
  • ChemSpider ID8233733

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E)-1,1-Dichlor-4-ethoxy-3-buten-2-on [German] [ACD/IUPAC Name]
(3E)-1,1-Dichloro-4-ethoxy-3-buten-2-one [ACD/IUPAC Name]
(3E)-1,1-Dichloro-4-éthoxy-3-butén-2-one [French] [ACD/IUPAC Name]
3-Buten-2-one, 1,1-dichloro-4-ethoxy-, (3E)- [ACD/Index Name]
1,1-dichloro-4-ethoxybut-3-en-2-one
83124-75-8 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 208.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.5±3.0 kJ/mol
Flash Point: 82.7±26.3 °C
Index of Refraction: 1.471
Molar Refractivity: 41.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.55
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 13.32
ACD/KOC (pH 5.5): 222.10
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 13.32
ACD/KOC (pH 7.4): 222.10
Polar Surface Area: 26 Å2
Polarizability: 16.4±0.5 10-24cm3
Surface Tension: 34.0±3.0 dyne/cm
Molar Volume: 147.8±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) =  0.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  224.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.106  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.031e+004
       log Kow used: 0.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16080 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.00E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.257E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.49  (KowWin est)
  Log Kaw used:  -4.786  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.276
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0971
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4172  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3505  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3005
   Biowin6 (MITI Non-Linear Model):   0.0519
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2089
 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):  13.2 Pa (0.0988 mm Hg)
  Log Koa (Koawin est  ): 5.276
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.28E-007 
       Octanol/air (Koa) model:  4.63E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.23E-006 
       Mackay model           :  1.82E-005 
       Octanol/air (Koa) model:  3.71E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.3715 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  81.2635 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.774 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.579 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.437500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.619 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.310 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1.32E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.49 (estimated)

 Volatilization from Water:
    Henry LC:  4E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1982  hours   (82.57 days)
    Half-Life from Model Lake : 2.173E+004  hours   (905.5 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.29            3.36         1000       
   Water     52.9            900          1000       
   Soil      46.7            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 574 hr

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