ChemSpider 2D Image | Methyl 2-iodobenzenesulfonate | C7H7IO3S

Methyl 2-iodobenzenesulfonate

  • Molecular FormulaC7H7IO3S
  • Average mass298.098 Da
  • Monoisotopic mass297.916046 Da
  • ChemSpider ID10147828

More details:

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

2-Iodobenzènesulfonate de méthyle [French] [ACD/IUPAC Name]
Benzenesulfonic acid, 2-iodo-, methyl ester [ACD/Index Name]
Methyl 2-iodobenzenesulfonate [ACD/IUPAC Name]
Methyl-2-iodbenzolsulfonat [German] [ACD/IUPAC Name]
2-Iodobenzenesulfonic acid methyl ester
850078-95-4 [RN]
MFCD26961078

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

    Density: 1.9±0.1 g/cm3
    Boiling Point: 344.8±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.5±3.0 kJ/mol
    Flash Point: 162.3±23.2 °C
    Index of Refraction: 1.603
    Molar Refractivity: 54.9±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.63
    ACD/LogD (pH 5.5): 1.95
    ACD/BCF (pH 5.5): 17.82
    ACD/KOC (pH 5.5): 273.51
    ACD/LogD (pH 7.4): 1.95
    ACD/BCF (pH 7.4): 17.82
    ACD/KOC (pH 7.4): 273.51
    Polar Surface Area: 52 Å2
    Polarizability: 21.7±0.5 10-24cm3
    Surface Tension: 46.8±3.0 dyne/cm
    Molar Volume: 159.6±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.97E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000213 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):  208.4
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  134.58 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.590E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -5.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.207
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1530
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4955  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2906  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5254
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3748
 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):  0.0284 Pa (0.000213 mm Hg)
  Log Koa (Koawin est  ): 7.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000106 
       Octanol/air (Koa) model:  3.95E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0038 
       Mackay model           :  0.00838 
       Octanol/air (Koa) model:  0.000316 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3701 E-12 cm3/molecule-sec
      Half-Life =    28.904 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00609 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  488.2
      Log Koc:  2.689 

 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 = 0.906 (BCF = 8.056)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5407  hours   (225.3 days)
    Half-Life from Model Lake : 5.914E+004  hours   (2464 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.18            694          1000       
   Water     24              900          1000       
   Soil      74.7            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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