ChemSpider 2D Image | N-(4-Ethoxyphenyl)-4-oxo-4-{2-[4-(tetrahydro-2-furanylmethoxy)benzoyl]hydrazino}butanamide | C24H29N3O6

N-(4-Ethoxyphenyl)-4-oxo-4-{2-[4-(tetrahydro-2-furanylmethoxy)benzoyl]hydrazino}butanamide

  • Molecular FormulaC24H29N3O6
  • Average mass455.504 Da
  • Monoisotopic mass455.205627 Da
  • ChemSpider ID20713375

More details:

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

Benzoic acid, 4-[(tetrahydro-2-furanyl)methoxy]-, 2-[4-[(4-ethoxyphenyl)amino]-1,4-dioxobutyl]hydrazide [ACD/Index Name]
N-(4-Ethoxyphenyl)-4-oxo-4-{2-[4-(tetrahydro-2-furanylmethoxy)benzoyl]hydrazino}butanamid [German] [ACD/IUPAC Name]
N-(4-Ethoxyphenyl)-4-oxo-4-{2-[4-(tetrahydro-2-furanylmethoxy)benzoyl]hydrazino}butanamide [ACD/IUPAC Name]
N-(4-Éthoxyphényl)-4-oxo-4-{2-[4-(tétrahydro-2-furanylméthoxy)benzoyl]hydrazino}butanamide [French] [ACD/IUPAC Name]
MFCD09456463
N-(4-ethoxyphenyl)-4-oxo-4-(2-{[4-(tetrahydrofuran-2-ylmethoxy)phenyl]carbonyl}hydrazinyl)butanamide
N-(4-ethoxyphenyl)-4-oxo-4-[2-[4-(oxolan-2-ylmethoxy)benzoyl]hydrazinyl]butanamide
N-(4-Ethoxy-phenyl)-4-oxo-4-{N'-[4-(tetrahydro-furan-2-ylmethoxy)-benzoyl]-hydrazino}-butyramide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 772.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 112.5±3.0 kJ/mol
    Flash Point: 421.1±32.9 °C
    Index of Refraction: 1.584
    Molar Refractivity: 122.7±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 2.19
    ACD/LogD (pH 5.5): 1.78
    ACD/BCF (pH 5.5): 13.29
    ACD/KOC (pH 5.5): 221.76
    ACD/LogD (pH 7.4): 1.78
    ACD/BCF (pH 7.4): 13.28
    ACD/KOC (pH 7.4): 221.61
    Polar Surface Area: 115 Å2
    Polarizability: 48.6±0.5 10-24cm3
    Surface Tension: 51.6±3.0 dyne/cm
    Molar Volume: 366.5±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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  741.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  325.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.14E-018  (Modified Grain method)
    Subcooled liquid VP: 1.27E-014 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):  16.47
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1017.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.73E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.870E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -20.817  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.067
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6573
   Biowin2 (Non-Linear Model)     :   0.5742
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0134  (months      )
   Biowin4 (Primary Survey Model) :   3.5405  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1620
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6927
 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):  1.69E-012 Pa (1.27E-014 mm Hg)
  Log Koa (Koawin est  ): 23.067
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E+006 
       Octanol/air (Koa) model:  2.86E+010 
   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 =  79.9182 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.606 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    :  991.8
      Log Koc:  2.996 

 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 = 1.033 (BCF = 10.78)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  3.73E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.35E+019  hours   (1.396E+018 days)
    Half-Life from Model Lake : 3.655E+020  hours   (1.523E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  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       4.45e-008       3.21         1000       
   Water     18.3            1.44e+003    1000       
   Soil      81.6            2.88e+003    1000       
   Sediment  0.102           1.3e+004     0          
     Persistence Time: 2.14e+003 hr

    Click to predict properties on the Chemicalize site


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