ChemSpider 2D Image | Ethyl (2-iodophenoxy)acetate | C10H11IO3

Ethyl (2-iodophenoxy)acetate

  • Molecular FormulaC10H11IO3
  • Average mass306.097 Da
  • Monoisotopic mass305.975281 Da
  • ChemSpider ID9983586

More details:

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

(2-Iodophénoxy)acétate d'éthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-(2-iodophenoxy)-, ethyl ester [ACD/Index Name]
Ethyl (2-iodophenoxy)acetate [ACD/IUPAC Name]
Ethyl-(2-iodphenoxy)acetat [German] [ACD/IUPAC Name]
2-([(ethoxycarbonyl)methylene]oxy)-1-iodobenzene
90794-32-4 [RN]
ACETIC ACID, (2-IODOPHENOXY)-, ETHYL ESTER
Ethyl 2-(2-iodophenoxy)acetate
MFCD12025121

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

Density: 1.6±0.1 g/cm3
Boiling Point: 326.1±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.8±3.0 kJ/mol
Flash Point: 151.0±22.3 °C
Index of Refraction: 1.566
Molar Refractivity: 61.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 119.11
ACD/KOC (pH 5.5): 1065.55
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 119.11
ACD/KOC (pH 7.4): 1065.55
Polar Surface Area: 36 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 188.5±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000217  (Modified Grain method)
    Subcooled liquid VP: 0.000748 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  18.13
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.198 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-006  atm-m3/mole
   Group Method:   1.28E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.821E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -4.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.441
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1493
   Biowin2 (Non-Linear Model)     :   0.0066
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5599  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5851  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0885
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7766
 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):  0.0997 Pa (0.000748 mm Hg)
  Log Koa (Koawin est  ): 7.441
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.01E-005 
       Octanol/air (Koa) model:  6.78E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00109 
       Mackay model           :  0.0024 
       Octanol/air (Koa) model:  0.000542 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.5312 E-12 cm3/molecule-sec
      Half-Life =     1.016 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.188 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00174 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  179.2
      Log Koc:  2.253 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.205E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.908  days   
  Kb Half-Life at pH 7:      19.076  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.820 (BCF = 66.08)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      622.6  hours   (25.94 days)
    Half-Life from Model Lake :       6939  hours   (289.1 days)

 Removal In Wastewater Treatment:
    Total removal:               8.85  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.61  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.778           24.4         1000       
   Water     18.2            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  0.769           8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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