ChemSpider 2D Image | Ethyl 4-iodobutanoate | C6H11IO2

Ethyl 4-iodobutanoate

  • Molecular FormulaC6H11IO2
  • Average mass242.055 Da
  • Monoisotopic mass241.980362 Da
  • ChemSpider ID9065326

More details:

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

4-Iodobutanoate d'éthyle [French] [ACD/IUPAC Name]
7425-53-8 [RN]
Butanoic acid, 4-iodo-, ethyl ester [ACD/Index Name]
Ethyl 4-iodobutanoate [ACD/IUPAC Name]
Ethyl-4-iodbutanoat [German] [ACD/IUPAC Name]
[4-[[(4-Methoxyphenyl)amino]-carbonyl]phenyl]boronic acid
[7425-53-8] [RN]
4-Iodo-butyric acid ethyl ester
95%
DS-3832
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 219.6±13.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 45.6±3.0 kJ/mol
    Flash Point: 86.6±19.8 °C
    Index of Refraction: 1.507
    Molar Refractivity: 44.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.35
    ACD/LogD (pH 5.5): 2.49
    ACD/BCF (pH 5.5): 46.31
    ACD/KOC (pH 5.5): 541.89
    ACD/LogD (pH 7.4): 2.49
    ACD/BCF (pH 7.4): 46.31
    ACD/KOC (pH 7.4): 541.89
    Polar Surface Area: 26 Å2
    Polarizability: 17.7±0.5 10-24cm3
    Surface Tension: 37.0±3.0 dyne/cm
    Molar Volume: 149.9±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  224.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  0.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.106  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  156
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  459.41 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:   5.48E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.164E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -2.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.503
      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)    :   0.5338
   Biowin6 (MITI Non-Linear Model):   0.4308
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0323
 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):  13.2 Pa (0.0991 mm Hg)
  Log Koa (Koawin est  ): 5.503
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.27E-007 
       Octanol/air (Koa) model:  7.82E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.2E-006 
       Mackay model           :  1.82E-005 
       Octanol/air (Koa) model:  6.25E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.1551 E-12 cm3/molecule-sec
      Half-Life =     3.390 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    40.680 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.32E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  40.3
      Log Koc:  1.605 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.722E-002  L/mol-sec
  Kb Half-Life at pH 8:      91.978  days   
  Kb Half-Life at pH 7:       2.518  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.306 (BCF = 20.22)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      167.8  hours   (6.992 days)
    Half-Life from Model Lake :       1961  hours   (81.71 days)

 Removal In Wastewater Treatment:
    Total removal:               3.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.30  percent
    Total to Air:                0.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.78            81.4         1000       
   Water     25.9            360          1000       
   Soil      70.1            720          1000       
   Sediment  0.213           3.24e+003    0          
     Persistence Time: 469 hr

    Click to predict properties on the Chemicalize site


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