ChemSpider 2D Image | ethyl monoiodoacrylate | C5H7IO2

ethyl monoiodoacrylate

  • Molecular FormulaC5H7IO2
  • Average mass226.012 Da
  • Monoisotopic mass225.949066 Da
  • ChemSpider ID555185

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-Iodoacrylate d'éthyle [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-iodo-, ethyl ester, (2E)- [ACD/Index Name]
31930-37-7 [RN]
Ethyl (2E)-3-iodoacrylate [ACD/IUPAC Name]
Ethyl (E)-3-iodoacrylate
ethyl monoiodoacrylate
Ethyl-(2E)-3-iodacrylat [German] [ACD/IUPAC Name]
(e)-ethyl 3-iodoacrylate
(e)-ethyl 3-iodoacrylate(wx618027)
(e)-ethyl3-iodoacrylate
More...

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 198.5±23.0 °C at 760 mmHg
    Vapour Pressure: 0.4±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.5±3.0 kJ/mol
    Flash Point: 73.8±22.6 °C
    Index of Refraction: 1.543
    Molar Refractivity: 40.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.11
    ACD/LogD (pH 5.5): 1.79
    ACD/BCF (pH 5.5): 13.46
    ACD/KOC (pH 5.5): 223.74
    ACD/LogD (pH 7.4): 1.79
    ACD/BCF (pH 7.4): 13.46
    ACD/KOC (pH 7.4): 223.74
    Polar Surface Area: 26 Å2
    Polarizability: 15.9±0.5 10-24cm3
    Surface Tension: 38.8±3.0 dyne/cm
    Molar Volume: 127.0±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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  210.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -11.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.208  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  764.3
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3268 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.093E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -3.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.101
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8141
   Biowin2 (Non-Linear Model)     :   0.9797
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8399  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7506  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4457
   Biowin6 (MITI Non-Linear Model):   0.2598
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8073
 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):  25.6 Pa (0.192 mm Hg)
  Log Koa (Koawin est  ): 5.101
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E-007 
       Octanol/air (Koa) model:  3.1E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.23E-006 
       Mackay model           :  9.37E-006 
       Octanol/air (Koa) model:  2.48E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.7941 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =   7.4857 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.574 Days (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.429 Days (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.012250 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.024500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    93.551 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    46.775 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 6.8E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.85
      Log Koc:  1.339 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.116E-001  L/mol-sec
  Kb Half-Life at pH 8:      71.859  days   
  Kb Half-Life at pH 7:       1.967  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.762 (BCF = 5.781)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      58.69  hours   (2.445 days)
    Half-Life from Model Lake :      766.3  hours   (31.93 days)

 Removal In Wastewater Treatment:
    Total removal:               3.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  percent
    Total to Air:                0.85  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.22            37.2         1000       
   Water     32.3            360          1000       
   Soil      64.4            720          1000       
   Sediment  0.103           3.24e+003    0          
     Persistence Time: 402 hr

    Click to predict properties on the Chemicalize site


    Advertisement