ChemSpider 2D Image | N'~1~,N'~4~-Bis(3-phenylpropanoyl)succinohydrazide | C22H26N4O4

N'1,N'4-Bis(3-phenylpropanoyl)succinohydrazide

  • Molecular FormulaC22H26N4O4
  • Average mass410.466 Da
  • Monoisotopic mass410.195404 Da
  • ChemSpider ID3040561

More details:

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

Butanedioic acid, bis[2-(1-oxo-3-phenylpropyl)hydrazide] [ACD/Index Name]
N'1,N'4-Bis(3-phenylpropanoyl)succinohydrazid [German] [ACD/IUPAC Name]
N'1,N'4-Bis(3-phenylpropanoyl)succinohydrazide [ACD/IUPAC Name]
N'1,N'4-Bis(3-phénylpropanoyl)succinohydrazide [French] [ACD/IUPAC Name]
1-N',4-N'-bis(3-phenylpropanoyl)butanedihydrazide
315671-57-9 [RN]
4-Oxo-4-[N'-(3-phenyl-propionyl)-hydrazino]-butyric acid N'-(3-phenyl-propionyl)-hydrazide
4-oxo-N'-(3-phenylpropanoyl)-4-[2-(3-phenylpropanoyl)hydrazino]butanohydrazide
AC1MXDCZ
AGN-PC-0L0FX7
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/14723087 [DBID]
ZINC08397070 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 777.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.7 mmHg at 25°C
    Enthalpy of Vaporization: 113.1±3.0 kJ/mol
    Flash Point: 261.1±33.0 °C
    Index of Refraction: 1.574
    Molar Refractivity: 111.9±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 1.89
    ACD/LogD (pH 5.5): 1.36
    ACD/BCF (pH 5.5): 6.33
    ACD/KOC (pH 5.5): 130.45
    ACD/LogD (pH 7.4): 1.36
    ACD/BCF (pH 7.4): 6.33
    ACD/KOC (pH 7.4): 130.38
    Polar Surface Area: 116 Å2
    Polarizability: 44.3±0.5 10-24cm3
    Surface Tension: 51.3±3.0 dyne/cm
    Molar Volume: 338.8±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) =  0.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  771.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  339.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.17E-019  (Modified Grain method)
    Subcooled liquid VP: 1.94E-015 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):  457.7
       log Kow used: 0.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9454e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.53E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.101E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.89  (KowWin est)
  Log Kaw used:  -21.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.402
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9176
   Biowin2 (Non-Linear Model)     :   0.8735
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1864  (months      )
   Biowin4 (Primary Survey Model) :   3.1282  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7136
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1785
 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):  2.59E-013 Pa (1.94E-015 mm Hg)
  Log Koa (Koawin est  ): 22.402
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.16E+007 
       Octanol/air (Koa) model:  6.19E+009 
   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 =  46.1625 E-12 cm3/molecule-sec
      Half-Life =     0.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.780 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    :  5.298E+006
      Log Koc:  6.724 

 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: 0.89 (estimated)

 Volatilization from Water:
    Henry LC:  7.53E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.575E+020  hours   (6.564E+018 days)
    Half-Life from Model Lake : 1.719E+021  hours   (7.16E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.1e-007        5.56         1000       
   Water     44.5            1.44e+003    1000       
   Soil      55.4            2.88e+003    1000       
   Sediment  0.0932          1.3e+004     0          
     Persistence Time: 1.26e+003 hr

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