ChemSpider 2D Image | (2E)-2-(4-Hydroxy-3-iodo-5-methoxybenzylidene)-N-phenylhydrazinecarboxamide | C15H14IN3O3

(2E)-2-(4-Hydroxy-3-iodo-5-methoxybenzylidene)-N-phenylhydrazinecarboxamide

  • Molecular FormulaC15H14IN3O3
  • Average mass411.194 Da
  • Monoisotopic mass411.007965 Da
  • ChemSpider ID12526508

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(4-Hydroxy-3-iod-5-methoxybenzyliden)-N-phenylhydrazincarboxamid [German] [ACD/IUPAC Name]
(2E)-2-(4-Hydroxy-3-iodo-5-methoxybenzylidene)-N-phenylhydrazinecarboxamide [ACD/IUPAC Name]
(2E)-2-(4-Hydroxy-3-iodo-5-méthoxybenzylidène)-N-phénylhydrazinecarboxamide [French] [ACD/IUPAC Name]
Hydrazinecarboxamide, 2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylene]-N-phenyl-, (2E)- [ACD/Index Name]
3-[(E)-[(4-HYDROXY-3-IODO-5-METHOXYPHENYL)METHYLIDENE]AMINO]-1-PHENYLUREA
4-hydroxy-3-iodo-5-methoxybenzaldehyde N-phenylsemicarbazone

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.654
Molar Refractivity: 91.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.31
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 273.58
ACD/KOC (pH 5.5): 1927.41
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 161.09
ACD/KOC (pH 7.4): 1134.88
Polar Surface Area: 83 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 52.1±7.0 dyne/cm
Molar Volume: 249.0±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-011  (Modified Grain method)
    Subcooled liquid VP: 1.44E-009 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):  1.451
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.599 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.20E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.512E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -14.596  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.406
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1690
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2658  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2491  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5876
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5985
 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):  1.92E-007 Pa (1.44E-009 mm Hg)
  Log Koa (Koawin est  ): 18.406
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.6 
       Octanol/air (Koa) model:  6.25E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.7244 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.841 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8232
      Log Koc:  3.915 

 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 = 2.235 (BCF = 171.7)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  6.2E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.915E+013  hours   (7.979E+011 days)
    Half-Life from Model Lake : 2.089E+014  hours   (8.704E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       4.04e-007       3.68         1000       
   Water     11.2            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.69            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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