ChemSpider 2D Image | Ethyl iodoacetate | C4H7IO2

Ethyl iodoacetate

  • Molecular FormulaC4H7IO2
  • Average mass214.002 Da
  • Monoisotopic mass213.949066 Da
  • ChemSpider ID11683

More details:






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

Acetic acid, 2-iodo-, ethyl ester [ACD/Index Name]
Ethyl iodoacetate [ACD/IUPAC Name]
Ethyl-iodacetat [German] [ACD/IUPAC Name]
Iodoacétate d'éthyle [French] [ACD/IUPAC Name]
[623-48-3]
210-796-3 [EINECS]
4-02-00-00535 [Beilstein]
623-48-3 [RN]
Acetic acid, 2-iodo-,ethyl ester
acetic acid, iodo-, ethyl ester
More...

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

242934_ALDRICH [DBID]
57850_FLUKA [DBID]
BRN 0741934 [DBID]
NSC 58809 [DBID]
NSC58809 [DBID]
ZINC01689384 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      20-23-26-36/37/39-45-60 Alfa Aesar B24177
      25-34 Alfa Aesar B24177
      6.1 Alfa Aesar B24177
      Danger Alfa Aesar B24177
      DANGER: POISON, CORROSIVE, burns eyes, skin, lungs Alfa Aesar B24177
      DANGER: POISON, CORROSIVE, irritates eyes, skin, lungs Alfa Aesar B24177
      H301-H314 Alfa Aesar B24177
      P260-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar B24177
  • Gas Chromatography
    • Retention Index (Kovats):

      1000 (estimated with error: 89) NIST Spectra mainlib_238294, replib_191621, replib_73379
      960.5 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 15 m; Column type: Capillary; Start T: 80 C; CAS no: 623483; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Komarek, K.; Hornova, L.; Churacek, J., Glass capillary gas chromatography of homologous series of esters. Separation of homologous series of esters of halogenated carboxylic acids on a glass capillary column with the non-polar stationary silicone phase OV-101, J. Chromatogr., 244, 1982, 142-147.) NIST Spectra nist ri

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

Density: 1.8±0.1 g/cm3
Boiling Point: 179.8±13.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.6±3.0 kJ/mol
Flash Point: 76.7±0.0 °C
Index of Refraction: 1.516
Molar Refractivity: 35.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 9.19
ACD/KOC (pH 5.5): 170.29
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 9.19
ACD/KOC (pH 7.4): 170.29
Polar Surface Area: 26 Å2
Polarizability: 14.0±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 116.9±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) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  184.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -21.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  179 deg C
    VP  (exp database):  6.38E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1523
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4816.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.867E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -3.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.768
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8198
   Biowin2 (Non-Linear Model)     :   0.9829
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8665  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7679  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5185
   Biowin6 (MITI Non-Linear Model):   0.4188
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9803
 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):  85.1 Pa (0.638 mm Hg)
  Log Koa (Koawin est  ): 4.768
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.53E-008 
       Octanol/air (Koa) model:  1.44E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.27E-006 
       Mackay model           :  2.82E-006 
       Octanol/air (Koa) model:  1.15E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2547 E-12 cm3/molecule-sec
      Half-Life =     8.524 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   102.294 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.05E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.85
      Log Koc:  1.074 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.251E+000  L/mol-sec
  Kb Half-Life at pH 8:      20.811  hours  
  Kb Half-Life at pH 7:       8.671  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.549 (BCF = 3.543)
       log Kow used: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      50.72  hours   (2.113 days)
    Half-Life from Model Lake :      675.9  hours   (28.16 days)

 Removal In Wastewater Treatment:
    Total removal:               2.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  percent
    Total to Air:                0.96  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.14            205          1000       
   Water     35              360          1000       
   Soil      57.7            720          1000       
   Sediment  0.0893          3.24e+003    0          
     Persistence Time: 394 hr




                    

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