ChemSpider 2D Image | Iodomethyl propyl carbonate | C5H9IO3

Iodomethyl propyl carbonate

  • Molecular FormulaC5H9IO3
  • Average mass244.028 Da
  • Monoisotopic mass243.959625 Da
  • ChemSpider ID9218126

More details:

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

Carbonate d'iodométhyle et de propyle [French] [ACD/IUPAC Name]
Carbonic acid, iodomethyl propyl ester [ACD/Index Name]
Iodmethyl-propylcarbonat [German] [ACD/IUPAC Name]
Iodomethyl propyl carbonate [ACD/IUPAC Name]
214543-72-3 [RN]
MFCD25961035

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

Density: 1.7±0.1 g/cm3
Boiling Point: 197.4±23.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.4±3.0 kJ/mol
Flash Point: 73.2±22.6 °C
Index of Refraction: 1.509
Molar Refractivity: 41.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.26
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 16.75
ACD/KOC (pH 5.5): 261.72
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 16.75
ACD/KOC (pH 7.4): 261.72
Polar Surface Area: 36 Å2
Polarizability: 16.5±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 139.7±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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -38.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0486  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  525.9
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  988.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.16E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.967E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -2.477  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.447
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6314
   Biowin2 (Non-Linear Model)     :   0.3878
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6599  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4957  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1348
   Biowin6 (MITI Non-Linear Model):   0.0387
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8345
 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):  6.21 Pa (0.0466 mm Hg)
  Log Koa (Koawin est  ): 4.447
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.83E-007 
       Octanol/air (Koa) model:  6.87E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.74E-005 
       Mackay model           :  3.86E-005 
       Octanol/air (Koa) model:  5.5E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.9462 E-12 cm3/molecule-sec
      Half-Life =     2.710 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    32.525 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.8E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  51.78
      Log Koc:  1.714 

 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 = 0.820 (BCF = 6.609)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  8.16E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       12.8  hours
    Half-Life from Model Lake :      270.7  hours   (11.28 days)

 Removal In Wastewater Treatment:
    Total removal:               6.21  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  percent
    Total to Air:                4.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.63            65           1000       
   Water     30.6            900          1000       
   Soil      64.7            1.8e+003     1000       
   Sediment  0.114           8.1e+003     0          
     Persistence Time: 572 hr

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