ChemSpider 2D Image | N'-[(E)-2,3-Dihydro-1,4-benzodioxin-6-ylmethylene]-4-[(5-phenyl-2H-tetrazol-2-yl)methyl]benzohydrazide | C24H20N6O3

N'-[(E)-2,3-Dihydro-1,4-benzodioxin-6-ylmethylene]-4-[(5-phenyl-2H-tetrazol-2-yl)methyl]benzohydrazide

  • Molecular FormulaC24H20N6O3
  • Average mass440.454 Da
  • Monoisotopic mass440.159698 Da
  • ChemSpider ID10901657

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzoic acid, 4-[(5-phenyl-2H-tetrazol-2-yl)methyl]-, 2-[(1E)-(2,3-dihydro-1,4-benzodioxin-6-yl)methylene]hydrazide [ACD/Index Name]
N'-[(E)-2,3-Dihydro-1,4-benzodioxin-6-ylmethylen]-4-[(5-phenyl-2H-tetrazol-2-yl)methyl]benzohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-2,3-Dihydro-1,4-benzodioxin-6-ylmethylene]-4-[(5-phenyl-2H-tetrazol-2-yl)methyl]benzohydrazide [ACD/IUPAC Name]
N'-[(E)-2,3-Dihydro-1,4-benzodioxin-6-ylméthylène]-4-[(5-phényl-2H-tétrazol-2-yl)méthyl]benzohydrazide [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.695
Molar Refractivity: 123.3±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 180.76
ACD/KOC (pH 5.5): 1436.29
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 180.76
ACD/KOC (pH 7.4): 1436.25
Polar Surface Area: 104 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 57.8±7.0 dyne/cm
Molar Volume: 320.6±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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  652.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.27E-015  (Modified Grain method)
    Subcooled liquid VP: 3.13E-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):  3.454
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65.532 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.71E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.181E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -15.448  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.298
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4500
   Biowin2 (Non-Linear Model)     :   0.0665
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1788  (months      )
   Biowin4 (Primary Survey Model) :   3.2831  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3319
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3844
 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):  4.17E-010 Pa (3.13E-012 mm Hg)
  Log Koa (Koawin est  ): 17.298
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.19E+003 
       Octanol/air (Koa) model:  4.88E+004 
   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 =  30.3674 E-12 cm3/molecule-sec
      Half-Life =     0.352 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.227 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.176E+006
      Log Koc:  6.070 

 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 = 0.723 (BCF = 5.29)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  8.71E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.412E+014  hours   (5.885E+012 days)
    Half-Life from Model Lake : 1.541E+015  hours   (6.42E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       3.94e-005       8.45         1000       
   Water     26.5            1.44e+003    1000       
   Soil      73.4            2.88e+003    1000       
   Sediment  0.089           1.3e+004     0          
     Persistence Time: 1.76e+003 hr

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