ChemSpider 2D Image | Methyl 2-iodoisonicotinate | C7H6INO2

Methyl 2-iodoisonicotinate

  • Molecular FormulaC7H6INO2
  • Average mass263.033 Da
  • Monoisotopic mass262.944305 Da
  • ChemSpider ID170516

More details:

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

1260178-75-3 [RN]
134579-47-8 [RN]
2-Iodoisonicotinate de méthyle [French] [ACD/IUPAC Name]
2-Iodo-isonicotinic acid methyl ester
4-Pyridinecarboxylic acid, 2-iodo-, methyl ester [ACD/Index Name]
Methyl 2-iodoisonicotinate [ACD/IUPAC Name]
methyl 2-iodopyridine-4-carboxylate
Methyl-2-iodisonicotinat [German] [ACD/IUPAC Name]
(2R,5S)-tert-Butyl 2,5-dimethylpiperazine-1-carboxylate
[134579-47-8] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD08235123 [DBID]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 305.6±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.6±3.0 kJ/mol
    Flash Point: 138.6±23.7 °C
    Index of Refraction: 1.604
    Molar Refractivity: 49.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.06
    ACD/LogD (pH 5.5): 2.17
    ACD/BCF (pH 5.5): 26.42
    ACD/KOC (pH 5.5): 362.62
    ACD/LogD (pH 7.4): 2.17
    ACD/BCF (pH 7.4): 26.42
    ACD/KOC (pH 7.4): 362.62
    Polar Surface Area: 39 Å2
    Polarizability: 19.4±0.5 10-24cm3
    Surface Tension: 51.4±3.0 dyne/cm
    Molar Volume: 142.6±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  280.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00215  (Modified Grain method)
    Subcooled liquid VP: 0.00555 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):  572.8
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8622.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.299E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -6.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.177
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1167
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4990  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5514  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1191
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2831
 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):  0.74 Pa (0.00555 mm Hg)
  Log Koa (Koawin est  ): 8.177
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.05E-006 
       Octanol/air (Koa) model:  3.69E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000146 
       Mackay model           :  0.000324 
       Octanol/air (Koa) model:  0.00294 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2716 E-12 cm3/molecule-sec
      Half-Life =    39.388 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000235 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  125.6
      Log Koc:  2.099 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.691 (BCF = 4.913)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.044E+004  hours   (3768 days)
    Half-Life from Model Lake : 9.867E+005  hours   (4.111E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.106           945          1000       
   Water     26.9            900          1000       
   Soil      72.9            1.8e+003     1000       
   Sediment  0.0852          8.1e+003     0          
     Persistence Time: 1.3e+003 hr

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