ChemSpider 2D Image | Ethyl 2-hydroxy-5-iodobenzoate | C9H9IO3

Ethyl 2-hydroxy-5-iodobenzoate

  • Molecular FormulaC9H9IO3
  • Average mass292.070 Da
  • Monoisotopic mass291.959625 Da
  • ChemSpider ID13356735

More details:

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

15125-84-5 [RN]
2-Hydroxy-5-iodobenzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-hydroxy-5-iodo-, ethyl ester [ACD/Index Name]
Ethyl 2-hydroxy-5-iodobenzoate [ACD/IUPAC Name]
Ethyl-2-hydroxy-5-iodbenzoat [German] [ACD/IUPAC Name]
[15125-84-5] [RN]
2-hydroxy-5-iodobenzoic acid ethyl ester
BENZOIC ACID,2-HYDROXY-5-IODO-,ETHYL ESTER
DS-17814
Ethyl 2-hydroxy-5-iodo-benzoate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.8±0.1 g/cm3
    Boiling Point: 323.5±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.8±3.0 kJ/mol
    Flash Point: 149.5±25.1 °C
    Index of Refraction: 1.616
    Molar Refractivity: 57.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.27
    ACD/LogD (pH 5.5): 3.93
    ACD/BCF (pH 5.5): 574.88
    ACD/KOC (pH 5.5): 3287.67
    ACD/LogD (pH 7.4): 3.93
    ACD/BCF (pH 7.4): 568.06
    ACD/KOC (pH 7.4): 3248.69
    Polar Surface Area: 47 Å2
    Polarizability: 22.8±0.5 10-24cm3
    Surface Tension: 52.6±3.0 dyne/cm
    Molar Volume: 164.3±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000111 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):  11.9
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.034 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-006  atm-m3/mole
   Group Method:   9.52E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.362E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -4.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.502
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1399
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7054  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5679  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0584
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7488
 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):  0.0148 Pa (0.000111 mm Hg)
  Log Koa (Koawin est  ): 8.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000203 
       Octanol/air (Koa) model:  7.8E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00727 
       Mackay model           :  0.016 
       Octanol/air (Koa) model:  0.0062 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.3605 E-12 cm3/molecule-sec
      Half-Life =     1.995 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.944 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0116 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  382.9
      Log Koc:  2.583 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.051E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.110  days   
  Kb Half-Life at pH 7:       1.071  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.582 (BCF = 381.6)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      716.5  hours   (29.85 days)
    Half-Life from Model Lake :       7959  hours   (331.6 days)

 Removal In Wastewater Treatment:
    Total removal:              43.15  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.68  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.03            47.9         1000       
   Water     15.6            900          1000       
   Soil      76.7            1.8e+003     1000       
   Sediment  6.73            8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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