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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
    
    
    
    
                        

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