ChemSpider 2D Image | 3-Iodo-4-methoxy-N'-[(2E)-3-(1-naphthyl)-2-propenoyl]benzohydrazide | C21H17IN2O3

3-Iodo-4-methoxy-N'-[(2E)-3-(1-naphthyl)-2-propenoyl]benzohydrazide

  • Molecular FormulaC21H17IN2O3
  • Average mass472.276 Da
  • Monoisotopic mass472.028381 Da
  • ChemSpider ID4768302

  • Double-bond stereo - Double-bond stereo

More details:

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

3-Iod-4-methoxy-N'-[(2E)-3-(1-naphthyl)-2-propenoyl]benzohydrazid [German] [ACD/IUPAC Name]
3-Iodo-4-methoxy-N'-[(2E)-3-(1-naphthyl)-2-propenoyl]benzohydrazide [ACD/IUPAC Name]
3-Iodo-4-methoxy-N'-[(2E)-3-(1-naphthyl)prop-2-enoyl]benzohydrazide
3-Iodo-4-méthoxy-N'-[(2E)-3-(1-naphtyl)-2-propenoyl]benzohydrazide [French] [ACD/IUPAC Name]
Benzoic acid, 3-iodo-4-methoxy-, 2-[(2E)-3-(1-naphthalenyl)-1-oxo-2-propen-1-yl]hydrazide [ACD/Index Name]
(2E)-N-[(3-iodo-4-methoxyphenyl)carbonylamino]-3-naphthylprop-2-enamide
356101-25-2 [RN]
3-Iodo-4-methoxy-benzoic acid N'-(3-naphthalen-1-yl-acryloyl)-hydrazide
3-iodo-4-methoxy-N'-[(2E)-3-(naphthalen-1-yl)prop-2-enoyl]benzohydrazide
3-iodo-4-methoxy-N'-[(E)-3-(1-naphthyl)-2-propenoyl]benzohydrazide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 710.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 103.9±3.0 kJ/mol
    Flash Point: 383.3±32.9 °C
    Index of Refraction: 1.700
    Molar Refractivity: 116.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.93
    ACD/LogD (pH 5.5): 4.23
    ACD/BCF (pH 5.5): 964.41
    ACD/KOC (pH 5.5): 4761.35
    ACD/LogD (pH 7.4): 4.23
    ACD/BCF (pH 7.4): 960.58
    ACD/KOC (pH 7.4): 4742.41
    Polar Surface Area: 67 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 57.0±3.0 dyne/cm
    Molar Volume: 301.3±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  656.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-015  (Modified Grain method)
    Subcooled liquid VP: 2.39E-012 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):  0.09923
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9945 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.929E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -13.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.942
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1040
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0524  (months      )
   Biowin4 (Primary Survey Model) :   3.1164  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -1.1597
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1668
 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):  3.19E-010 Pa (2.39E-012 mm Hg)
  Log Koa (Koawin est  ): 17.942
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.41E+003 
       Octanol/air (Koa) model:  2.15E+005 
   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 =  58.3523 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  61.0123 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.200 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.104 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  8.39E+004
      Log Koc:  4.924 

 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 = 2.938 (BCF = 867.8)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.483E+011  hours   (3.534E+010 days)
    Half-Life from Model Lake : 9.254E+012  hours   (3.856E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    66.74  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       0.00455         3.77         1000       
   Water     7.27            1.44e+003    1000       
   Soil      80.6            2.88e+003    1000       
   Sediment  12.2            1.3e+004     0          
     Persistence Time: 3.13e+003 hr

    Click to predict properties on the Chemicalize site


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