ChemSpider 2D Image | 2,6-Diiodo-3-methoxypyridine | C6H5I2NO

2,6-Diiodo-3-methoxypyridine

  • Molecular FormulaC6H5I2NO
  • Average mass360.919 Da
  • Monoisotopic mass360.846039 Da
  • ChemSpider ID9914620

More details:

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

2,6-Diiod-3-methoxypyridin [German] [ACD/IUPAC Name]
2,6-Diiodo-3-methoxypyridine [ACD/IUPAC Name]
2,6-Diiodo-3-méthoxypyridine [French] [ACD/IUPAC Name]
437709-98-3 [RN]
MFCD11857683 [MDL number]
Pyridine, 2,6-diiodo-3-methoxy- [ACD/Index Name]
[437709-98-3] [RN]
2 6-diiodo-3-methoxypyridine
95%
diiodomethoxypyridine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 2.4±0.1 g/cm3
    Boiling Point: 358.0±42.0 °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: 170.3±27.9 °C
    Index of Refraction: 1.678
    Molar Refractivity: 56.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.15
    ACD/LogD (pH 5.5): 2.95
    ACD/BCF (pH 5.5): 102.46
    ACD/KOC (pH 5.5): 956.70
    ACD/LogD (pH 7.4): 2.95
    ACD/BCF (pH 7.4): 102.46
    ACD/KOC (pH 7.4): 956.70
    Polar Surface Area: 22 Å2
    Polarizability: 22.5±0.5 10-24cm3
    Surface Tension: 54.3±3.0 dyne/cm
    Molar Volume: 150.8±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000248  (Modified Grain method)
    Subcooled liquid VP: 0.00114 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):  9.467
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.024 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.244E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -6.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.258
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9642
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0394  (months      )
   Biowin4 (Primary Survey Model) :   3.1313  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.9511
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3847
 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):  0.152 Pa (0.00114 mm Hg)
  Log Koa (Koawin est  ): 9.258
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E-005 
       Octanol/air (Koa) model:  0.000445 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000712 
       Mackay model           :  0.00158 
       Octanol/air (Koa) model:  0.0343 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2748 E-12 cm3/molecule-sec
      Half-Life =     8.390 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   100.680 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00114 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  315.4
      Log Koc:  2.499 

 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 = 1.779 (BCF = 60.15)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.966E+004  hours   (2069 days)
    Half-Life from Model Lake : 5.419E+005  hours   (2.258E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       0.101           201          1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.436           1.3e+004     0          
     Persistence Time: 2.63e+003 hr

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