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ChemSpider 2D Image | 4-Iodobenzenethiol | C6H5IS

4-Iodobenzenethiol

  • Molecular FormulaC6H5IS
  • Average mass236.073 Da
  • Monoisotopic mass235.915649 Da
  • ChemSpider ID571155

More details:

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

4-Iodbenzolthiol [German] [ACD/IUPAC Name]
4-Iodobenzenethiol [ACD/IUPAC Name]
4-Iodobenzènethiol [French] [ACD/IUPAC Name]
Benzenethiol, 4-iodo- [ACD/Index Name]
4-iodobenzene-1-thiol
4-Iodo-benzenethiol (with the dimer impurity)
4-IODOTHIOPHENOL
52928-01-5 [RN]
90%
MFCD01632442
More...

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

    Density: 1.9±0.1 g/cm3
    Boiling Point: 252.1±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.0±3.0 kJ/mol
    Flash Point: 106.3±22.6 °C
    Index of Refraction: 1.688
    Molar Refractivity: 47.3±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.79
    ACD/LogD (pH 5.5): 2.94
    ACD/BCF (pH 5.5): 94.85
    ACD/KOC (pH 5.5): 846.46
    ACD/LogD (pH 7.4): 1.70
    ACD/BCF (pH 7.4): 5.49
    ACD/KOC (pH 7.4): 49.03
    Polar Surface Area: 39 Å2
    Polarizability: 18.8±0.5 10-24cm3
    Surface Tension: 50.8±3.0 dyne/cm
    Molar Volume: 124.1±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  256.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0183  (Modified Grain method)
    Subcooled liquid VP: 0.019 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):  14.46
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.802 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-004  atm-m3/mole
   Group Method:   1.07E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.931E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -2.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.156
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1235
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6325  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3801  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3413
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  2.53 Pa (0.019 mm Hg)
  Log Koa (Koawin est  ): 6.156
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E-006 
       Octanol/air (Koa) model:  3.52E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.28E-005 
       Mackay model           :  9.47E-005 
       Octanol/air (Koa) model:  2.81E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.7389 E-12 cm3/molecule-sec
      Half-Life =     2.861 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    34.329 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.87E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  434
      Log Koc:  2.638 

 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 = 2.267 (BCF = 184.7)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  0.000107 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      9.975  hours
    Half-Life from Model Lake :      237.7  hours   (9.902 days)

 Removal In Wastewater Treatment:
    Total removal:              27.18  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.95  percent
    Total to Air:                3.97  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.11            68.7         1000       
   Water     13.2            900          1000       
   Soil      82.5            1.8e+003     1000       
   Sediment  2.19            8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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