ChemSpider 2D Image | Ethyl 2-iodobutanoate | C6H11IO2

Ethyl 2-iodobutanoate

  • Molecular FormulaC6H11IO2
  • Average mass242.055 Da
  • Monoisotopic mass241.980362 Da
  • ChemSpider ID275874

More details:

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

2-Iodobutanoate d'éthyle [French] [ACD/IUPAC Name]
7425-47-0 [RN]
Butanoic acid, 2-iodo-, ethyl ester [ACD/Index Name]
Ethyl 2-iodobutanoate [ACD/IUPAC Name]
Ethyl-2-iodbutanoat [German] [ACD/IUPAC Name]
MFCD25966836

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

NSC219874 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 213.2±13.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.0±3.0 kJ/mol
Flash Point: 82.7±19.8 °C
Index of Refraction: 1.505
Molar Refractivity: 44.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.60
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 39.73
ACD/KOC (pH 5.5): 485.56
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 39.73
ACD/KOC (pH 7.4): 485.56
Polar Surface Area: 26 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 35.6±3.0 dyne/cm
Molar Volume: 150.3±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  212.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -9.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.191  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  180.3
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  769.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.374E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -2.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.433
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8065
   Biowin2 (Non-Linear Model)     :   0.9747
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8045  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7275  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3847
   Biowin6 (MITI Non-Linear Model):   0.2283
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7349
 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):  23.5 Pa (0.176 mm Hg)
  Log Koa (Koawin est  ): 5.433
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28E-007 
       Octanol/air (Koa) model:  6.65E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.62E-006 
       Mackay model           :  1.02E-005 
       Octanol/air (Koa) model:  5.32E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1556 E-12 cm3/molecule-sec
      Half-Life =     4.962 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    59.543 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.42E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.12
      Log Koc:  1.558 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.396E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.362  days   
  Kb Half-Life at pH 7:      23.620  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.249 (BCF = 17.75)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      31.36  hours   (1.306 days)
    Half-Life from Model Lake :      472.5  hours   (19.69 days)

 Removal In Wastewater Treatment:
    Total removal:               4.77  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  percent
    Total to Air:                1.63  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.17            119          1000       
   Water     25.4            360          1000       
   Soil      69.3            720          1000       
   Sediment  0.186           3.24e+003    0          
     Persistence Time: 449 hr

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