ChemSpider 2D Image | 4-[2-(4-Biphenylylcarbonyl)hydrazino]-4-oxo-N-phenylbutanamide | C23H21N3O3

4-[2-(4-Biphenylylcarbonyl)hydrazino]-4-oxo-N-phenylbutanamide

  • Molecular FormulaC23H21N3O3
  • Average mass387.431 Da
  • Monoisotopic mass387.158295 Da
  • ChemSpider ID1403118

More details:

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

[1,1'-Biphenyl]-4-carboxylic acid, 2-[1,4-dioxo-4-(phenylamino)butyl]hydrazide [ACD/Index Name]
4-[2-(4-Biphenylylcarbonyl)hydrazino]-4-oxo-N-phenylbutanamid [German] [ACD/IUPAC Name]
4-[2-(4-Biphenylylcarbonyl)hydrazino]-4-oxo-N-phenylbutanamide [ACD/IUPAC Name]
4-[2-(4-Biphénylylcarbonyl)hydrazino]-4-oxo-N-phénylbutanamide [French] [ACD/IUPAC Name]
4-[2-(Biphenyl-4-ylcarbonyl)hydrazino]-4-oxo-N-phenylbutanamide
315673-20-2 [RN]
4-[2-([1,1'-biphenyl]-4-ylcarbonyl)hydrazino]-4-oxo-N-phenylbutanamide
4-[2-(biphenyl-4-ylcarbonyl)hydrazinyl]-4-oxo-N-phenylbutanamide
4-[N'-(Biphenyl-4-carbonyl)-hydrazino]-4-oxo-N-phenyl-butyramide
4-oxo-N-phenyl-4-[2-(4-phenylbenzoyl)hydrazinyl]butanamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/14660069 [DBID]
BAS 02284713 [DBID]
ZINC02132124 [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: 733.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 107.1±3.0 kJ/mol
    Flash Point: 254.2±33.0 °C
    Index of Refraction: 1.633
    Molar Refractivity: 111.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.30
    ACD/LogD (pH 5.5): 2.60
    ACD/BCF (pH 5.5): 55.38
    ACD/KOC (pH 5.5): 615.92
    ACD/LogD (pH 7.4): 2.60
    ACD/BCF (pH 7.4): 55.34
    ACD/KOC (pH 7.4): 615.39
    Polar Surface Area: 87 Å2
    Polarizability: 44.1±0.5 10-24cm3
    Surface Tension: 54.3±3.0 dyne/cm
    Molar Volume: 311.5±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  715.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  313.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.67E-017  (Modified Grain method)
    Subcooled liquid VP: 6.36E-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):  13.76
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  147.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.06E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.360E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -16.780  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.620
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0294
   Biowin2 (Non-Linear Model)     :   0.9780
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3328  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5040  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4730
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5795
 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):  8.48E-012 Pa (6.36E-014 mm Hg)
  Log Koa (Koawin est  ): 19.620
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.54E+005 
       Octanol/air (Koa) model:  1.02E+007 
   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 =  35.3557 E-12 cm3/molecule-sec
      Half-Life =     0.303 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.630 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    :  3.378E+004
      Log Koc:  4.529 

 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 = 1.486 (BCF = 30.65)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.839E+015  hours   (1.183E+014 days)
    Half-Life from Model Lake : 3.097E+016  hours   (1.29E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       0.000109        7.26         1000       
   Water     13.6            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  0.218           8.1e+003     0          
     Persistence Time: 1.75e+003 hr

    Click to predict properties on the Chemicalize site


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