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ChemSpider 2D Image | 4-Iodo-2-methyl-1H-imidazole | C4H5IN2

4-Iodo-2-methyl-1H-imidazole

  • Molecular FormulaC4H5IN2
  • Average mass208.000 Da
  • Monoisotopic mass207.949738 Da
  • ChemSpider ID2073515

More details:

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

1H-Imidazole, 4-iodo-2-methyl- [ACD/Index Name]
1H-imidazole, 5-iodo-2-methyl-
2-Methyl-4(5)-iodo-1(H)-imidazole
4-Iod-2-methyl-1H-imidazol [German] [ACD/IUPAC Name]
4-Iodo-2-methyl-1H-imidazole [ACD/IUPAC Name]
4-Iodo-2-méthyl-1H-imidazole [French] [ACD/IUPAC Name]
5-iodo-2-methyl-1H-imidazole
73746-45-9 [RN]
MFCD15071119 [MDL number]
[73746-45-9] [RN]
More...

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

CCRIS 4693 [DBID]
ZINC02583967 [DBID]

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

    Density: 2.1±0.1 g/cm3
    Boiling Point: 358.2±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.0±3.0 kJ/mol
    Flash Point: 170.4±20.4 °C
    Index of Refraction: 1.656
    Molar Refractivity: 36.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.94
    ACD/LogD (pH 5.5): 1.07
    ACD/BCF (pH 5.5): 3.11
    ACD/KOC (pH 5.5): 61.82
    ACD/LogD (pH 7.4): 1.42
    ACD/BCF (pH 7.4): 7.05
    ACD/KOC (pH 7.4): 140.12
    Polar Surface Area: 29 Å2
    Polarizability: 14.5±0.5 10-24cm3
    Surface Tension: 58.1±3.0 dyne/cm
    Molar Volume: 99.3±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000147  (Modified Grain method)
    Subcooled liquid VP: 0.000613 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):  1218
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  855.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.61E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.303E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -4.406  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.176
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0554
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6197  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3520  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2410
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3689
 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):  0.0817 Pa (0.000613 mm Hg)
  Log Koa (Koawin est  ): 6.176
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.67E-005 
       Octanol/air (Koa) model:  3.68E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00132 
       Mackay model           :  0.00293 
       Octanol/air (Koa) model:  2.94E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.2326 E-12 cm3/molecule-sec
      Half-Life =     0.366 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.391 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00213 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.51
      Log Koc:  1.407 

 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 = 0.665 (BCF = 4.627)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  9.61E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      880.1  hours   (36.67 days)
    Half-Life from Model Lake :       9722  hours   (405.1 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.532           8.78         1000       
   Water     35.7            900          1000       
   Soil      63.7            1.8e+003     1000       
   Sediment  0.109           8.1e+003     0          
     Persistence Time: 741 hr

    Click to predict properties on the Chemicalize site


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