ChemSpider 2D Image | N-(5-Iodo-3-methyl-2-pyridinyl)nicotinamide | C12H10IN3O

N-(5-Iodo-3-methyl-2-pyridinyl)nicotinamide

  • Molecular FormulaC12H10IN3O
  • Average mass339.132 Da
  • Monoisotopic mass338.986847 Da
  • ChemSpider ID3200281

More details:

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

3-Pyridinecarboxamide, N-(5-iodo-3-methyl-2-pyridinyl)- [ACD/Index Name]
N-(5-Iod-3-methyl-2-pyridinyl)nicotinamid [German] [ACD/IUPAC Name]
N-(5-Iodo-3-methyl-2-pyridinyl)nicotinamide [ACD/IUPAC Name]
N-(5-Iodo-3-méthyl-2-pyridinyl)nicotinamide [French] [ACD/IUPAC Name]
N-(5-Iodo-3-methylpyridin-2-yl)nicotinamide
N-(5-Iodo-3-methyl-pyridin-2-yl)-nicotinamide
N-(5-iodo-3-methylpyridin-2-yl)pyridine-3-carboxamide

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

Density: 1.8±0.1 g/cm3
Boiling Point: 359.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.5±3.0 kJ/mol
Flash Point: 171.2±27.9 °C
Index of Refraction: 1.701
Molar Refractivity: 74.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 26.44
ACD/KOC (pH 5.5): 362.49
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 26.49
ACD/KOC (pH 7.4): 363.11
Polar Surface Area: 55 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 65.1±3.0 dyne/cm
Molar Volume: 193.1±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.42E-009  (Modified Grain method)
    Subcooled liquid VP: 4.94E-007 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):  131.7
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  191.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.35E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.192E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -13.660  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.690
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2168
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8474  (months      )
   Biowin4 (Primary Survey Model) :   3.3308  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5304
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6060
 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):  6.59E-005 Pa (4.94E-007 mm Hg)
  Log Koa (Koawin est  ): 15.690
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0455 
       Octanol/air (Koa) model:  1.2E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.622 
       Mackay model           :  0.785 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8064 E-12 cm3/molecule-sec
      Half-Life =    13.263 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.703 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  972.2
      Log Koc:  2.988 

 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 = 0.867 (BCF = 7.359)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.015E+012  hours   (8.397E+010 days)
    Half-Life from Model Lake : 2.199E+013  hours   (9.161E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       1.24e-008       318          1000       
   Water     22.5            1.44e+003    1000       
   Soil      77.4            2.88e+003    1000       
   Sediment  0.0922          1.3e+004     0          
     Persistence Time: 1.92e+003 hr

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