ChemSpider 2D Image | N'-[(E)-(2-Hydroxy-3,5-diiodophenyl)methylene]nicotinohydrazide | C13H9I2N3O2

N'-[(E)-(2-Hydroxy-3,5-diiodophenyl)methylene]nicotinohydrazide

  • Molecular FormulaC13H9I2N3O2
  • Average mass493.038 Da
  • Monoisotopic mass492.878387 Da
  • ChemSpider ID12271549

  • Double-bond stereo - Double-bond stereo

More details:

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

3-Pyridinecarboxylic acid, 2-[(1E)-(2-hydroxy-3,5-diiodophenyl)methylene]hydrazide [ACD/Index Name]
N'-[(E)-(2-Hydroxy-3,5-diiodophenyl)methylene]nicotinohydrazide [ACD/IUPAC Name]
N'-[(E)-(2-Hydroxy-3,5-diiodophényl)méthylène]nicotinohydrazide [French] [ACD/IUPAC Name]
N'-[(E)-(2-Hydroxy-3,5-diiodphenyl)methylen]nicotinohydrazid [German] [ACD/IUPAC Name]
(E)-N'-(2-hydroxy-3,5-diiodobenzylidene)nicotinohydrazide
1337952-65-4 [RN]
C13H9I2N3O2
N'-(2-hydroxy-3,5-diiodobenzylidene)nicotinohydrazide [ACD/IUPAC Name]
N-[(1E)-2-(2-hydroxy-3,5-diiodophenyl)-1-azavinyl]-3-pyridylcarboxamide
N'-[(E)-(2-hydroxy-3,5-diiodophenyl)methylidene]pyridine-3-carbohydrazide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 2.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.753
    Molar Refractivity: 93.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.17
    ACD/LogD (pH 5.5): 4.05
    ACD/BCF (pH 5.5): 668.85
    ACD/KOC (pH 5.5): 3434.47
    ACD/LogD (pH 7.4): 2.84
    ACD/BCF (pH 7.4): 41.09
    ACD/KOC (pH 7.4): 210.98
    Polar Surface Area: 75 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 62.3±7.0 dyne/cm
    Molar Volume: 228.8±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-012  (Modified Grain method)
    Subcooled liquid VP: 2.03E-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):  0.8337
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9034 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.50E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.949E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -15.844  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.014
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0432
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8619  (months      )
   Biowin4 (Primary Survey Model) :   2.9032  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -1.4524
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0184
 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):  2.71E-008 Pa (2.03E-010 mm Hg)
  Log Koa (Koawin est  ): 20.014
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  111 
       Octanol/air (Koa) model:  2.54E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.3017 E-12 cm3/molecule-sec
      Half-Life =     1.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.799 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    :  3.272E+004
      Log Koc:  4.515 

 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 = 2.109 (BCF = 128.4)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  3.5E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.714E+014  hours   (1.548E+013 days)
    Half-Life from Model Lake : 4.052E+015  hours   (1.688E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       1.09e-007       27.6         1000       
   Water     8.26            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  3.74            1.3e+004     0          
     Persistence Time: 2.97e+003 hr

    Click to predict properties on the Chemicalize site


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