ChemSpider 2D Image | N'-[(Z)-(4-Hydroxy-3-iodo-5-methoxyphenyl)methylene]-6-methylnicotinohydrazide | C15H14IN3O3

N'-[(Z)-(4-Hydroxy-3-iodo-5-methoxyphenyl)methylene]-6-methylnicotinohydrazide

  • Molecular FormulaC15H14IN3O3
  • Average mass411.194 Da
  • Monoisotopic mass411.007965 Da
  • ChemSpider ID21264783
  • Double-bond stereo - Double-bond stereo


More details:






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

3-Pyridinecarboxylic acid, 6-methyl-, 2-[(1Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylene]hydrazide [ACD/Index Name]
N'-[(Z)-(4-Hydroxy-3-iod-5-methoxyphenyl)methylen]-6-methylnicotinohydrazid [German] [ACD/IUPAC Name]
N'-[(Z)-(4-Hydroxy-3-iodo-5-methoxyphenyl)methylene]-6-methylnicotinohydrazide [ACD/IUPAC Name]
N'-[(Z)-(4-Hydroxy-3-iodo-5-méthoxyphényl)méthylène]-6-méthylnicotinohydrazide [French] [ACD/IUPAC Name]
(Z)-N'-(4-hydroxy-3-iodo-5-methoxybenzylidene)-6-methylnicotinohydrazide
341986-73-0 [RN]
6-Methyl-nicotinic acid (4-hydroxy-3-iodo-5-methoxy-benzylidene)-hydrazide
N-[(4-HYDROXY-3-IODO-5-METHOXYPHENYL)METHYLIDENEAMINO]-6-METHYLPYRIDINE-3-CARBOXAMIDE
N'-[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-6-methylpyridine-3-carbohydrazide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.656
Molar Refractivity: 91.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 39.73
ACD/KOC (pH 5.5): 480.36
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 30.34
ACD/KOC (pH 7.4): 366.83
Polar Surface Area: 84 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 50.5±7.0 dyne/cm
Molar Volume: 248.1±7.0 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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.29E-012  (Modified Grain method)
    Subcooled liquid VP: 4.86E-010 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):  14.18
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.0971 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.85E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.255E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -16.395  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.045
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0590
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9548  (months      )
   Biowin4 (Primary Survey Model) :   3.1569  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5960
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8405
 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):  6.48E-008 Pa (4.86E-010 mm Hg)
  Log Koa (Koawin est  ): 19.045
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  46.3 
       Octanol/air (Koa) model:  2.72E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.5830 E-12 cm3/molecule-sec
      Half-Life =     0.328 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.939 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.329E+004
      Log Koc:  4.367 

 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 = 1.342 (BCF = 21.98)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  9.85E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.205E+015  hours   (5.022E+013 days)
    Half-Life from Model Lake : 1.315E+016  hours   (5.479E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       1.48e-008       7.88         1000       
   Water     13.1            1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  0.151           1.3e+004     0          
     Persistence Time: 2.48e+003 hr




                    

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