ChemSpider 2D Image | N'-Acetyl-3,4,5-trimethoxy-N'-[1-(1-naphthyl)-2,5-dioxo-3-pyrrolidinyl]benzohydrazide | C26H25N3O7

N'-Acetyl-3,4,5-trimethoxy-N'-[1-(1-naphthyl)-2,5-dioxo-3-pyrrolidinyl]benzohydrazide

  • Molecular FormulaC26H25N3O7
  • Average mass491.493 Da
  • Monoisotopic mass491.169250 Da
  • ChemSpider ID3058682

More details:

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

Benzoic acid, 3,4,5-trimethoxy-, 2-acetyl-2-[1-(1-naphthalenyl)-2,5-dioxo-3-pyrrolidinyl]hydrazide [ACD/Index Name]
N'-Acetyl-3,4,5-trimethoxy-N'-[1-(1-naphthyl)-2,5-dioxo-3-pyrrolidinyl]benzohydrazid [German] [ACD/IUPAC Name]
N'-Acetyl-3,4,5-trimethoxy-N'-[1-(1-naphthyl)-2,5-dioxo-3-pyrrolidinyl]benzohydrazide [ACD/IUPAC Name]
N'-Acetyl-3,4,5-trimethoxy-N'-[1-(1-naphthyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
N'-Acétyl-3,4,5-triméthoxy-N'-[1-(1-naphtyl)-2,5-dioxo-3-pyrrolidinyl]benzohydrazide [French] [ACD/IUPAC Name]
3,4,5-Trimethoxy-benzoic acid N'-acetyl-N'-(1-naphthalen-1-yl-2,5-dioxo-pyrrolidin-3-yl)-hydrazide
956781-52-5 [RN]
N-(1-naphthyl-2,5-dioxoazolidin-3-yl)-N-[(3,4,5-trimethoxyphenyl)carbonylamino]acetamide
N'-acetyl-3,4,5-trimethoxy-N'-(1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl)benzohydrazide
N'-acetyl-3,4,5-trimethoxy-N'-[1-(naphthalen-1-yl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide

    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: 1.661
    Molar Refractivity: 130.3±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 1.66
    ACD/LogD (pH 5.5): 1.69
    ACD/BCF (pH 5.5): 11.40
    ACD/KOC (pH 5.5): 198.65
    ACD/LogD (pH 7.4): 1.69
    ACD/BCF (pH 7.4): 11.22
    ACD/KOC (pH 7.4): 195.58
    Polar Surface Area: 114 Å2
    Polarizability: 51.7±0.5 10-24cm3
    Surface Tension: 67.0±5.0 dyne/cm
    Molar Volume: 352.5±5.0 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) =  0.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  795.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.73E-020  (Modified Grain method)
    Subcooled liquid VP: 4.47E-016 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):  34.96
       log Kow used: 0.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.554 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.70E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.615E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.07  (KowWin est)
  Log Kaw used:  -20.716  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.786
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9093
   Biowin2 (Non-Linear Model)     :   0.9413
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9386  (months      )
   Biowin4 (Primary Survey Model) :   3.3700  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4296
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1124
 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):  5.96E-014 Pa (4.47E-016 mm Hg)
  Log Koa (Koawin est  ): 20.786
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.03E+007 
       Octanol/air (Koa) model:  1.5E+008 
   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 = 263.7459 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.199 Min
   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    :  3.876E+005
      Log Koc:  5.588 

 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: 0.07 (estimated)

 Volatilization from Water:
    Henry LC:  4.7E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.762E+019  hours   (1.151E+018 days)
    Half-Life from Model Lake : 3.013E+020  hours   (1.255E+019 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       3.42e-006       0.973        1000       
   Water     48.7            1.44e+003    1000       
   Soil      51.3            2.88e+003    1000       
   Sediment  0.0956          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

    Click to predict properties on the Chemicalize site


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