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Search term: MF = 'C_{5}H_{5}IS'
ChemSpider 2D Image | 2-(Iodomethyl)thiophene | C5H5IS

2-(Iodomethyl)thiophene

  • Molecular FormulaC5H5IS
  • Average mass224.063 Da
  • Monoisotopic mass223.915649 Da
  • ChemSpider ID2043744

More details:

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

2-(Iodmethyl)thiophen [German] [ACD/IUPAC Name]
2-(Iodomethyl)thiophene [ACD/IUPAC Name]
2-(Iodométhyl)thiophène [French] [ACD/IUPAC Name]
Thiophene, 2-(iodomethyl)- [ACD/Index Name]
2-thenyl iodide
58703-22-3 [RN]
MFCD06410732

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

Density: 2.0±0.1 g/cm3
Boiling Point: 232.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.0±3.0 kJ/mol
Flash Point: 94.1±22.6 °C
Index of Refraction: 1.668
Molar Refractivity: 42.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 74.54
ACD/KOC (pH 5.5): 761.86
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 74.54
ACD/KOC (pH 7.4): 761.86
Polar Surface Area: 28 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 114.1±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  233.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0564  (Modified Grain method)
    Subcooled liquid VP: 0.0626 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):  71.07
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  145.68 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiophenes
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.340E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -2.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.126
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6409
   Biowin2 (Non-Linear Model)     :   0.4569
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7040  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5245  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0145
   Biowin6 (MITI Non-Linear Model):   0.0240
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5425
 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):  8.35 Pa (0.0626 mm Hg)
  Log Koa (Koawin est  ): 5.126
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.59E-007 
       Octanol/air (Koa) model:  3.28E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.3E-005 
       Mackay model           :  2.88E-005 
       Octanol/air (Koa) model:  2.62E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.3236 E-12 cm3/molecule-sec
      Half-Life =     1.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.433 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.09E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  280.7
      Log Koc:  2.448 

 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 = 1.702 (BCF = 50.3)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  0.000241 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.164  hours
    Half-Life from Model Lake :      181.8  hours   (7.577 days)

 Removal In Wastewater Treatment:
    Total removal:              16.18  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     6.35  percent
    Total to Air:                9.71  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.69            24.9         1000       
   Water     14.1            900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  0.419           8.1e+003     0          
     Persistence Time: 826 hr

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