ChemSpider 2D Image | 3-Butoxy-N'-[2-(2-naphthyloxy)propanoyl]benzohydrazide | C24H26N2O4

3-Butoxy-N'-[2-(2-naphthyloxy)propanoyl]benzohydrazide

  • Molecular FormulaC24H26N2O4
  • Average mass406.474 Da
  • Monoisotopic mass406.189270 Da
  • ChemSpider ID4138218

More details:

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

3-Butoxy-N'-[2-(2-naphthyloxy)propanoyl]benzohydrazid [German] [ACD/IUPAC Name]
3-Butoxy-N'-[2-(2-naphthyloxy)propanoyl]benzohydrazide [ACD/IUPAC Name]
3-Butoxy-N'-[2-(2-naphtyloxy)propanoyl]benzohydrazide [French] [ACD/IUPAC Name]
Benzoic acid, 3-butoxy-, 2-[2-(2-naphthalenyloxy)-1-oxopropyl]hydrazide [ACD/Index Name]
3-Butoxy-benzoic acid N'-[2-(naphthalen-2-yloxy)-propionyl]-hydrazide
3-butoxy-N'-(2-naphthalen-2-yloxypropanoyl)benzohydrazide
3-butoxy-N'-[2-(naphthalen-2-yloxy)propanoyl]benzohydrazide
MFCD07158420
N'-(3-butoxybenzoyl)-2-(2-naphthyloxy)propanohydrazide
N-[(3-butoxyphenyl)carbonylamino]-2-(2-naphthyloxy)propanamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 664.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.7±3.0 kJ/mol
    Flash Point: 355.4±31.5 °C
    Index of Refraction: 1.596
    Molar Refractivity: 117.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.43
    ACD/LogD (pH 5.5): 4.18
    ACD/BCF (pH 5.5): 879.62
    ACD/KOC (pH 5.5): 4457.83
    ACD/LogD (pH 7.4): 4.18
    ACD/BCF (pH 7.4): 877.83
    ACD/KOC (pH 7.4): 4448.74
    Polar Surface Area: 77 Å2
    Polarizability: 46.5±0.5 10-24cm3
    Surface Tension: 46.7±3.0 dyne/cm
    Molar Volume: 345.1±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) =  5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.9E-015  (Modified Grain method)
    Subcooled liquid VP: 5.17E-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):  0.1024
       log Kow used: 5.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.051 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.126E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -11.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9263
   Biowin2 (Non-Linear Model)     :   0.9728
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4830  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6846  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2909
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4224
 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):  6.89E-010 Pa (5.17E-012 mm Hg)
  Log Koa (Koawin est  ): 17.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.35E+003 
       Octanol/air (Koa) model:  3.56E+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 = 241.8147 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.531 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    :  1.173E+005
      Log Koc:  5.069 

 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 = 3.299 (BCF = 1992)
       log Kow used: 5.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.523E+010  hours   (1.884E+009 days)
    Half-Life from Model Lake : 4.934E+011  hours   (2.056E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              82.88  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.17  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       0.0189          1.06         1000       
   Water     8.84            900          1000       
   Soil      60.8            1.8e+003     1000       
   Sediment  30.3            8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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