ChemSpider 2D Image | 4-Chloro-N-(5-iodo-3-methyl-2-pyridinyl)benzamide | C13H10ClIN2O

4-Chloro-N-(5-iodo-3-methyl-2-pyridinyl)benzamide

  • Molecular FormulaC13H10ClIN2O
  • Average mass372.589 Da
  • Monoisotopic mass371.952637 Da
  • ChemSpider ID1214473

More details:

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

4-Chlor-N-(5-iod-3-methyl-2-pyridinyl)benzamid [German] [ACD/IUPAC Name]
4-Chloro-N-(5-iodo-3-methyl-2-pyridinyl)benzamide [ACD/IUPAC Name]
4-Chloro-N-(5-iodo-3-méthyl-2-pyridinyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-chloro-N-(5-iodo-3-methyl-2-pyridinyl)- [ACD/Index Name]
477889-84-2 [RN]
4-chloro-N-(5-iodo-3-methyl-2-pyridinyl)benzenecarboxamide
4-chloro-N-(5-iodo-3-methylpyridin-2-yl)benzamide
MFCD02186024 [MDL number]

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

Bionet1_004231 [DBID]
CDS1_001687 [DBID]
DivK1c_002727 [DBID]
ZINC01383772 [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: 378.1±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.6±3.0 kJ/mol
    Flash Point: 182.4±27.9 °C
    Index of Refraction: 1.696
    Molar Refractivity: 81.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.64
    ACD/LogD (pH 5.5): 3.68
    ACD/BCF (pH 5.5): 371.75
    ACD/KOC (pH 5.5): 2406.38
    ACD/LogD (pH 7.4): 3.68
    ACD/BCF (pH 7.4): 371.74
    ACD/KOC (pH 7.4): 2406.35
    Polar Surface Area: 42 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 60.3±3.0 dyne/cm
    Molar Volume: 211.8±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.73E-009  (Modified Grain method)
    Subcooled liquid VP: 2.31E-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):  2.247
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.03E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.138E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -10.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.777
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2606
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7810  (months      )
   Biowin4 (Primary Survey Model) :   3.1359  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5903
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4373
 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):  3.08E-005 Pa (2.31E-007 mm Hg)
  Log Koa (Koawin est  ): 14.777
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0974 
       Octanol/air (Koa) model:  147 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.779 
       Mackay model           :  0.886 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7195 E-12 cm3/molecule-sec
      Half-Life =     6.220 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    74.644 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.832 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1575
      Log Koc:  3.197 

 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 = 2.278 (BCF = 189.8)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  3.03E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.73E+009  hours   (1.554E+008 days)
    Half-Life from Model Lake : 4.069E+010  hours   (1.695E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       8.53e-006       149          1000       
   Water     8.66            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.88            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

    Click to predict properties on the Chemicalize site


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