ChemSpider 2D Image | 2,2-Diphenyl-N'-[(1Z)-1-phenylpentylidene]cyclopropanecarbohydrazide | C27H28N2O

2,2-Diphenyl-N'-[(1Z)-1-phenylpentylidene]cyclopropanecarbohydrazide

  • Molecular FormulaC27H28N2O
  • Average mass396.524 Da
  • Monoisotopic mass396.220154 Da
  • ChemSpider ID12550334

  • Double-bond stereo - Double-bond stereo

More details:

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

2,2-Diphenyl-N'-[(1Z)-1-phenylpentyliden]cyclopropancarbohydrazid [German] [ACD/IUPAC Name]
2,2-Diphenyl-N'-[(1Z)-1-phenylpentylidene]cyclopropanecarbohydrazide [ACD/IUPAC Name]
2,2-Diphényl-N'-[(1Z)-1-phénylpentylidène]cyclopropanecarbohydrazide [French] [ACD/IUPAC Name]
Cyclopropanecarboxylic acid, 2,2-diphenyl-, 2-[(1Z)-1-phenylpentylidene]hydrazide [ACD/Index Name]
2,2-Diphenyl-cyclopropanecarboxylic acid (1-phenyl-pentylidene)-hydrazide
2,2-diphenyl-N'-[(Z)-1-phenylpentylidene]cyclopropanecarbohydrazide
2,2-diphenyl-N-[(Z)-1-phenylpentylideneamino]cyclopropane-1-carboxamide
304479-45-6 [RN]
cyclopropanecarboxylic acid, 2,2-diphenyl-, (1-phenylpentylidene)hydrazide
MFCD01211226
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.597
    Molar Refractivity: 124.1±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.11
    ACD/LogD (pH 5.5): 5.79
    ACD/BCF (pH 5.5): 14814.02
    ACD/KOC (pH 5.5): 33647.09
    ACD/LogD (pH 7.4): 5.79
    ACD/BCF (pH 7.4): 14814.95
    ACD/KOC (pH 7.4): 33649.20
    Polar Surface Area: 41 Å2
    Polarizability: 49.2±0.5 10-24cm3
    Surface Tension: 42.6±7.0 dyne/cm
    Molar Volume: 364.1±7.0 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) =  7.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.34E-012  (Modified Grain method)
    Subcooled liquid VP: 7.33E-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):  0.002794
       log Kow used: 7.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00045929 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.80E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.237E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.10  (KowWin est)
  Log Kaw used:  -8.809  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.909
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8675
   Biowin2 (Non-Linear Model)     :   0.9476
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4751  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4059  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0958
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6749
 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):  9.77E-008 Pa (7.33E-010 mm Hg)
  Log Koa (Koawin est  ): 15.909
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30.7 
       Octanol/air (Koa) model:  1.99E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.6631 E-12 cm3/molecule-sec
      Half-Life =     0.472 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.663 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.536E+007
      Log Koc:  7.657 

 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 = 4.676 (BCF = 4.747e+004)
       log Kow used: 7.10 (estimated)

 Volatilization from Water:
    Henry LC:  3.8E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.068E+007  hours   (1.278E+006 days)
    Half-Life from Model Lake : 3.347E+008  hours   (1.395E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.88  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.11  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       0.0712          11.3         1000       
   Water     1.91            900          1000       
   Soil      35.3            1.8e+003     1000       
   Sediment  62.8            8.1e+003     0          
     Persistence Time: 3.49e+003 hr

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