ChemSpider 2D Image | N-{2-[2-(4-Biphenylylcarbonyl)hydrazino]-2-oxoethyl}cyclohexanecarboxamide | C22H25N3O3

N-{2-[2-(4-Biphenylylcarbonyl)hydrazino]-2-oxoethyl}cyclohexanecarboxamide

  • Molecular FormulaC22H25N3O3
  • Average mass379.452 Da
  • Monoisotopic mass379.189606 Da
  • ChemSpider ID1663050

More details:

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

N-{2-[2-(4-Biphenylylcarbonyl)hydrazino]-2-oxoethyl}cyclohexancarboxamid [German] [ACD/IUPAC Name]
N-{2-[2-(4-Biphenylylcarbonyl)hydrazino]-2-oxoethyl}cyclohexanecarboxamide [ACD/IUPAC Name]
N-{2-[2-(4-Biphénylylcarbonyl)hydrazino]-2-oxoéthyl}cyclohexanecarboxamide [French] [ACD/IUPAC Name]
2-(cyclohexylcarbonylamino)-N-[(4-phenylphenyl)carbonylamino]acetamide
817191-36-9 [RN]
Cyclohexanecarboxylic acid {2-[N'-(biphenyl-4-carbonyl)-hydrazino]-2-oxo-ethyl}-amide
MFCD05054446
N-[2-oxo-2-[2-(4-phenylbenzoyl)hydrazinyl]ethyl]cyclohexanecarboxamide
N-{2-[2-([1,1'-biphenyl]-4-ylcarbonyl)hydrazino]-2-oxoethyl}cyclohexanecarboxamide
N-{2-[2-(4-biphenylylcarbonyl)hydrazino]-2-oxoethyl}cyclohexanecarboxamide (non-preferred name)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02871679 [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: 710.9±53.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 103.9±3.0 kJ/mol
    Flash Point: 245.0±31.1 °C
    Index of Refraction: 1.582
    Molar Refractivity: 106.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.06
    ACD/LogD (pH 5.5): 2.30
    ACD/BCF (pH 5.5): 32.76
    ACD/KOC (pH 5.5): 423.00
    ACD/LogD (pH 7.4): 2.30
    ACD/BCF (pH 7.4): 32.72
    ACD/KOC (pH 7.4): 422.37
    Polar Surface Area: 87 Å2
    Polarizability: 42.2±0.5 10-24cm3
    Surface Tension: 49.3±3.0 dyne/cm
    Molar Volume: 319.0±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  694.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-016  (Modified Grain method)
    Subcooled liquid VP: 2.32E-013 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):  4.025
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3919.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.41E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.220E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -14.744  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.264
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9051
   Biowin2 (Non-Linear Model)     :   0.8919
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3284  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5106  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4287
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9071
 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):  3.09E-011 Pa (2.32E-013 mm Hg)
  Log Koa (Koawin est  ): 18.264
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.7E+004 
       Octanol/air (Koa) model:  4.51E+005 
   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 =  41.2485 E-12 cm3/molecule-sec
      Half-Life =     0.259 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.112 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    :  8.407E+004
      Log Koc:  4.925 

 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 = 2.012 (BCF = 102.8)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  4.41E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.586E+013  hours   (1.078E+012 days)
    Half-Life from Model Lake : 2.821E+014  hours   (1.176E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       0.00284         6.22         1000       
   Water     11.6            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.885           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

    Click to predict properties on the Chemicalize site


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