ChemSpider 2D Image | (4E)-4-Phenyl-4-[(3,4,5-triethoxybenzoyl)hydrazono]butanoic acid | C23H28N2O6

(4E)-4-Phenyl-4-[(3,4,5-triethoxybenzoyl)hydrazono]butanoic acid

  • Molecular FormulaC23H28N2O6
  • Average mass428.478 Da
  • Monoisotopic mass428.194733 Da
  • ChemSpider ID7919648

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-4-Phenyl-4-[(3,4,5-triethoxybenzoyl)hydrazono]butanoic acid [ACD/IUPAC Name]
(4E)-4-Phenyl-4-[(3,4,5-triethoxybenzoyl)hydrazono]butansäure [German] [ACD/IUPAC Name]
(4E)-4-phenyl-4-[2-(3,4,5-triethoxybenzoyl)hydrazinylidene]butanoic acid
Acide (4E)-4-phényl-4-[(3,4,5-triéthoxybenzoyl)hydrazono]butanoïque [French] [ACD/IUPAC Name]
Benzenebutanoic acid, γ-[2-(3,4,5-triethoxybenzoyl)hydrazinylidene]-, (γE)- [ACD/Index Name]
(4E)-4-phenyl-4-[(3,4,5-triethoxybenzoyl)hydrazinylidene]butanoic acid
(4E)-4-phenyl-4-{2-[(3,4,5-triethoxyphenyl)carbonyl]hydrazinylidene}butanoic acid
(4E)-4-phenyl-5-[(3,4,5-triethoxyphenyl)carbonylamino]-5-azapent-4-enoic acid
4-Phenyl-4-[(3,4,5-triethoxy-benzoyl)-hydrazono]-butyric acid
MFCD03376650

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.549
    Molar Refractivity: 115.7±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 0
    ACD/LogP: 4.57
    ACD/LogD (pH 5.5): 2.02
    ACD/BCF (pH 5.5): 9.37
    ACD/KOC (pH 5.5): 69.32
    ACD/LogD (pH 7.4): 0.26
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.21
    Polar Surface Area: 106 Å2
    Polarizability: 45.9±0.5 10-24cm3
    Surface Tension: 41.7±7.0 dyne/cm
    Molar Volume: 363.7±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.66E-014  (Modified Grain method)
    Subcooled liquid VP: 2.96E-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):  0.2095
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17602 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.792E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -15.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1401
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4645  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8514  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5101
   Biowin6 (MITI Non-Linear Model):   0.1551
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9983
 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):  3.95E-009 Pa (2.96E-011 mm Hg)
  Log Koa (Koawin est  ): 20.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  760 
       Octanol/air (Koa) model:  9.25E+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 = 117.5795 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.092 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    :  2.283E+004
      Log Koc:  4.358 

 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: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.987E+014  hours   (1.661E+013 days)
    Half-Life from Model Lake : 4.349E+015  hours   (1.812E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              64.58  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.99  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       1.12e-006       2.18         1000       
   Water     9.5             900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  10.5            8.1e+003     0          
     Persistence Time: 2.05e+003 hr

    Click to predict properties on the Chemicalize site


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