ChemSpider 2D Image | Iodomethyl acetate | C3H5IO2

Iodomethyl acetate

  • Molecular FormulaC3H5IO2
  • Average mass199.975 Da
  • Monoisotopic mass199.933411 Da
  • ChemSpider ID9994737

More details:

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

13398-11-3 [RN]
Acétate d'iodométhyle [French] [ACD/IUPAC Name]
Iodmethyl-acetat [German] [ACD/IUPAC Name]
Iodomethyl acetate [ACD/IUPAC Name]
Methanol, 1-iodo-, acetate [ACD/Index Name]
MFCD19381805

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

Density: 2.0±0.1 g/cm3
Boiling Point: 163.8±23.0 °C at 760 mmHg
Vapour Pressure: 2.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.0±3.0 kJ/mol
Flash Point: 52.9±22.6 °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: 1.22
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 9.27
ACD/KOC (pH 5.5): 171.38
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 9.27
ACD/KOC (pH 7.4): 171.38
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 =   0.8342 E-12 cm3/molecule-sec
      Half-Life =    12.822 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    :  6.131
      Log Koc:  0.788 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.061E+001  L/mol-sec
  Kb Half-Life at pH 8:       9.343  hours  
  Kb Half-Life at pH 7:       3.893  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       8.25            308          1000       
   Water     40.4            360          1000       
   Soil      51.3            720          1000       
   Sediment  0.0833          3.24e+003    0          
     Persistence Time: 372 hr

Click to predict properties on the Chemicalize site


Advertisement