ChemSpider 2D Image | Methyl iodoacetate | C3H5IO2

Methyl iodoacetate

  • Molecular FormulaC3H5IO2
  • Average mass199.975 Da
  • Monoisotopic mass199.933411 Da
  • ChemSpider ID4934904

More details:






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

Acetic acid, 2-iodo-, methyl ester [ACD/Index Name]
Iodoacétate de méthyle [French] [ACD/IUPAC Name]
Methyl iodoacetate [ACD/IUPAC Name]
Methyl-iodacetat [German] [ACD/IUPAC Name]
5199-50-8 [RN]
ACETIC ACID, IODO-, METHYL ESTER
IODOACETIC ACID METHYL ESTER
methyl 2-iodoacetate
MFCD20484033

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

Density: 2.0±0.1 g/cm3
Boiling Point: 158.8±13.0 °C at 760 mmHg
Vapour Pressure: 2.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.5±3.0 kJ/mol
Flash Point: 49.9±19.8 °C
Index of Refraction: 1.524
Molar Refractivity: 30.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.19
ACD/LogD (pH 5.5): 1.20
ACD/BCF (pH 5.5): 4.79
ACD/KOC (pH 5.5): 106.82
ACD/LogD (pH 7.4): 1.20
ACD/BCF (pH 7.4): 4.79
ACD/KOC (pH 7.4): 106.82
Polar Surface Area: 26 Å2
Polarizability: 12.2±0.5 10-24cm3
Surface Tension: 38.6±3.0 dyne/cm
Molar Volume: 100.4±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) =  1.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  163.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -33.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4730
       log Kow used: 1.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15500 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.174E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.13  (KowWin est)
  Log Kaw used:  -3.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.401
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8265
   Biowin2 (Non-Linear Model)     :   0.9859
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8975  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7882  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5108
   Biowin6 (MITI Non-Linear Model):   0.4128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9544
 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):  256 Pa (1.92 mm Hg)
  Log Koa (Koawin est  ): 4.401
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E-008 
       Octanol/air (Koa) model:  6.18E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.23E-007 
       Mackay model           :  9.37E-007 
       Octanol/air (Koa) model:  4.94E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2895 E-12 cm3/molecule-sec
      Half-Life =    36.952 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.8E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.423
      Log Koc:  0.808 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.795E+000  L/mol-sec
  Kb Half-Life at pH 8:      19.656  hours  
  Kb Half-Life at pH 7:       8.190  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.171 (BCF = 1.483)
       log Kow used: 1.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      64.65  hours   (2.694 days)
    Half-Life from Model Lake :      823.8  hours   (34.33 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.73  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.19            887          1000       
   Water     40              360          1000       
   Soil      50.7            720          1000       
   Sediment  0.0826          3.24e+003    0          
     Persistence Time: 377 hr




                    

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