ChemSpider 2D Image | 4-Butoxy-N'-(4-propylbenzoyl)benzohydrazide | C21H26N2O3

4-Butoxy-N'-(4-propylbenzoyl)benzohydrazide

  • Molecular FormulaC21H26N2O3
  • Average mass354.443 Da
  • Monoisotopic mass354.194336 Da
  • ChemSpider ID1469468

More details:

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

4-Butoxy-N'-(4-propylbenzoyl)benzohydrazid [German] [ACD/IUPAC Name]
4-Butoxy-N'-(4-propylbenzoyl)benzohydrazide [ACD/IUPAC Name]
4-Butoxy-N'-(4-propylbenzoyl)benzohydrazide [French] [ACD/IUPAC Name]
Benzoic acid, 4-butoxy-, 2-(4-propylbenzoyl)hydrazide [ACD/Index Name]
312923-47-0 [RN]
4-Butoxy-benzoic acid N'-(4-propyl-benzoyl)-hydrazide
4-butoxy-N'-[(4-propylphenyl)carbonyl]benzohydrazide
N'-(4-butoxybenzoyl)-4-propylbenzohydrazide
N`-(4-BUTOXYBENZOYL)-4-PROPYLBENZOHYDRAZIDE

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

ZINC02288655 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 581.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.9±3.0 kJ/mol
    Flash Point: 305.3±30.1 °C
    Index of Refraction: 1.556
    Molar Refractivity: 103.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.49
    ACD/LogD (pH 5.5): 3.92
    ACD/BCF (pH 5.5): 562.96
    ACD/KOC (pH 5.5): 3238.89
    ACD/LogD (pH 7.4): 3.92
    ACD/BCF (pH 7.4): 562.62
    ACD/KOC (pH 7.4): 3236.90
    Polar Surface Area: 67 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 43.0±3.0 dyne/cm
    Molar Volume: 320.9±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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.01E-013  (Modified Grain method)
    Subcooled liquid VP: 2.5E-010 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):  0.173
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1955 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.429E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -9.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.285
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8738
   Biowin2 (Non-Linear Model)     :   0.9337
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5812  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6140  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3116
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2440
 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):  3.33E-008 Pa (2.5E-010 mm Hg)
  Log Koa (Koawin est  ): 15.285
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  90 
       Octanol/air (Koa) model:  473 
   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 =  49.8293 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.576 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    :  1.987E+004
      Log Koc:  4.298 

 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 = 3.382 (BCF = 2409)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.357E+008  hours   (1.815E+007 days)
    Half-Life from Model Lake : 4.753E+009  hours   (1.98E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              85.18  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.45  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       0.0461          5.15         1000       
   Water     7.37            900          1000       
   Soil      60.9            1.8e+003     1000       
   Sediment  31.7            8.1e+003     0          
     Persistence Time: 2.15e+003 hr

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