ChemSpider 2D Image | Dimethyl 4-iodo-2,6-pyridinedicarboxylate | C9H8INO4

Dimethyl 4-iodo-2,6-pyridinedicarboxylate

  • Molecular FormulaC9H8INO4
  • Average mass321.069 Da
  • Monoisotopic mass320.949799 Da
  • ChemSpider ID10209766

More details:

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

2,6-Pyridinedicarboxylic acid, 4-iodo-, dimethyl ester [ACD/Index Name]
4-Iodo-2,6-pyridinedicarboxylate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 4-iodo-2,6-pyridinedicarboxylate [ACD/IUPAC Name]
Dimethyl-4-iod-2,6-pyridindicarboxylat [German] [ACD/IUPAC Name]
112776-84-8 [RN]
2-(1H-indol-3-yl)ethyl-piperidin-1-ium-4-yl-ammonium
2,6-dimethyl 4-iodopyridine-2,6-dicarboxylate
2,6-Pyridinedicarboxylic acid,4-iodo-,dimethyl ester
4-iodo-2,6-pyridinedicarboxylic acid dimethyl ester
Dimethyl 4-iodopyridine-2,6-dicarboxylate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.8±0.1 g/cm3
    Boiling Point: 397.0±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.7±3.0 kJ/mol
    Flash Point: 193.9±27.9 °C
    Index of Refraction: 1.589
    Molar Refractivity: 60.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.64
    ACD/LogD (pH 5.5): 1.90
    ACD/BCF (pH 5.5): 16.49
    ACD/KOC (pH 5.5): 258.76
    ACD/LogD (pH 7.4): 1.90
    ACD/BCF (pH 7.4): 16.49
    ACD/KOC (pH 7.4): 258.76
    Polar Surface Area: 65 Å2
    Polarizability: 24.1±0.5 10-24cm3
    Surface Tension: 52.9±3.0 dyne/cm
    Molar Volume: 180.5±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) =  1.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000273  (Modified Grain method)
    Subcooled liquid VP: 0.000629 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):  1263
       log Kow used: 1.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55145 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.78E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.132E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.01  (KowWin est)
  Log Kaw used:  -8.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.567
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0299
   Biowin2 (Non-Linear Model)     :   0.0065
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5110  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6966  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0442
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4709
 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):  0.0839 Pa (0.000629 mm Hg)
  Log Koa (Koawin est  ): 9.567
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.58E-005 
       Octanol/air (Koa) model:  0.000906 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00129 
       Mackay model           :  0.00285 
       Octanol/air (Koa) model:  0.0676 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4471 E-12 cm3/molecule-sec
      Half-Life =    23.921 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00207 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  58.84
      Log Koc:  1.770 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.995E-002  L/mol-sec
  Kb Half-Life at pH 8:     100.335  days   
  Kb Half-Life at pH 7:       2.747  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.079 (BCF = 1.199)
       log Kow used: 1.01 (estimated)

 Volatilization from Water:
    Henry LC:  6.78E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.547E+007  hours   (6.447E+005 days)
    Half-Life from Model Lake : 1.688E+008  hours   (7.033E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.000876        574          1000       
   Water     40.5            900          1000       
   Soil      59.4            1.8e+003     1000       
   Sediment  0.0857          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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