ChemSpider 2D Image | N'-[(E)-{3-Ethoxy-4-[2-(4-morpholinyl)ethoxy]phenyl}methylene]-1,3-benzodioxole-5-carbohydrazide | C23H27N3O6

N'-[(E)-{3-Ethoxy-4-[2-(4-morpholinyl)ethoxy]phenyl}methylene]-1,3-benzodioxole-5-carbohydrazide

  • Molecular FormulaC23H27N3O6
  • Average mass441.477 Da
  • Monoisotopic mass441.189972 Da
  • ChemSpider ID7951337
  • Double-bond stereo - Double-bond stereo


More details:






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

1,3-Benzodioxole-5-carboxylic acid, 2-[(1E)-[3-ethoxy-4-[2-(4-morpholinyl)ethoxy]phenyl]methylene]hydrazide [ACD/Index Name]
N'-[(E)-{3-Ethoxy-4-[2-(4-morpholinyl)ethoxy]phenyl}methylen]-1,3-benzodioxol-5-carbohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-{3-Ethoxy-4-[2-(4-morpholinyl)ethoxy]phenyl}methylene]-1,3-benzodioxole-5-carbohydrazide [ACD/IUPAC Name]
N'-[(E)-{3-Éthoxy-4-[2-(4-morpholinyl)éthoxy]phényl}méthylène]-1,3-benzodioxole-5-carbohydrazide [French] [ACD/IUPAC Name]
N'-[(E)-{3-Ethoxy-4-[2-(morpholin-4-yl)ethoxy]phenyl}methylene]-1,3-benzodioxole-5-carbohydrazide
Benzo[1,3]dioxole-5-carboxylic acid [3-ethoxy-4-(2-morpholin-4-yl-ethoxy)-benzylidene]-hydrazide
MFCD01922746
N-[(E)-[3-ETHOXY-4-(2-MORPHOLIN-4-YLETHOXY)PHENYL]METHYLIDENEAMINO]-1,3-BENZODIOXOLE-5-CARBOXAMIDE
N'-[(E)-{3-ethoxy-4-[2-(morpholin-4-yl)ethoxy]phenyl}methylidene]-1,3-benzodioxole-5-carbohydrazide

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.604
Molar Refractivity: 116.0±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): 1.06
ACD/BCF (pH 5.5): 2.25
ACD/KOC (pH 5.5): 33.76
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 17.53
ACD/KOC (pH 7.4): 263.44
Polar Surface Area: 91 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 48.5±7.0 dyne/cm
Molar Volume: 337.6±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) =  0.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-013  (Modified Grain method)
    Subcooled liquid VP: 6.29E-011 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):  53.45
       log Kow used: 0.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19752 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Hydrazines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.815E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.22  (KowWin est)
  Log Kaw used:  -16.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.123
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4462
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8265  (months      )
   Biowin4 (Primary Survey Model) :   3.0478  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0105
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7299
 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):  8.39E-009 Pa (6.29E-011 mm Hg)
  Log Koa (Koawin est  ): 17.123
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  358 
       Octanol/air (Koa) model:  3.26E+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 = 420.5193 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.313 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   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    :  319.5
      Log Koc:  2.504 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.22 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.02E+015  hours   (1.675E+014 days)
    Half-Life from Model Lake : 4.386E+016  hours   (1.827E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       8.85e-008       0.548        1000       
   Water     48.3            1.44e+003    1000       
   Soil      51.6            2.88e+003    1000       
   Sediment  0.0954          1.3e+004     0          
     Persistence Time: 1.19e+003 hr




                    

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