ChemSpider 2D Image | N-{4-[(1Z)-N-Nonanoylethanehydrazonoyl]phenyl}cyclohexanecarboxamide | C24H37N3O2

N-{4-[(1Z)-N-Nonanoylethanehydrazonoyl]phenyl}cyclohexanecarboxamide

  • Molecular FormulaC24H37N3O2
  • Average mass399.569 Da
  • Monoisotopic mass399.288574 Da
  • ChemSpider ID4899216
  • Double-bond stereo - Double-bond stereo


More details:






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

N-{4-[(1Z)-N-Nonanoylethanehydrazonoyl]phenyl}cyclohexancarboxamid [German] [ACD/IUPAC Name]
N-{4-[(1Z)-N-Nonanoylethanehydrazonoyl]phenyl}cyclohexanecarboxamide [ACD/IUPAC Name]
N-{4-[(1Z)-N-Nonanoylethanehydrazonoyl]phényl}cyclohexanecarboxamide [French] [ACD/IUPAC Name]
Nonanoic acid, 2-[(1Z)-1-[4-[(cyclohexylcarbonyl)amino]phenyl]ethylidene]hydrazide [ACD/Index Name]
543710-16-3 [RN]
AC1NYHX2
AKOS003283130
Cyclohexanecarboxylic acid {4-[1-(nonanoyl-hydrazono)-ethyl]-phenyl}-amide
GNZGAFRCNINOJP-XHPQRKPJSA-N
MFCD01921239
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40386161 [DBID]
ZINC08398208 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.556
    Molar Refractivity: 118.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 6.30
    ACD/LogD (pH 5.5): 6.14
    ACD/BCF (pH 5.5): 27065.82
    ACD/KOC (pH 5.5): 51796.98
    ACD/LogD (pH 7.4): 6.14
    ACD/BCF (pH 7.4): 27067.46
    ACD/KOC (pH 7.4): 51800.11
    Polar Surface Area: 71 Å2
    Polarizability: 47.0±0.5 10-24cm3
    Surface Tension: 40.0±7.0 dyne/cm
    Molar Volume: 368.7±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) =  6.85
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  606.62  (Adapted Stein & Brown method)
        Melting Pt (deg C):  262.40  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.25E-013  (Modified Grain method)
        Subcooled liquid VP: 4.95E-011 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):  0.004325
           log Kow used: 6.85 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.052095 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.69E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.520E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.85  (KowWin est)
      Log Kaw used:  -8.503  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.353
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8759
       Biowin2 (Non-Linear Model)     :   0.8664
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5603  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7457  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1407
       Biowin6 (MITI Non-Linear Model):   0.0281
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.9691
     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):  6.6E-009 Pa (4.95E-011 mm Hg)
      Log Koa (Koawin est  ): 15.353
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  455 
           Octanol/air (Koa) model:  553 
       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 =  48.2745 E-12 cm3/molecule-sec
          Half-Life =     0.222 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.659 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    :  5.24E+005
          Log Koc:  5.719 
    
     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 = 3.077 (BCF = 1194)
           log Kow used: 6.85 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.69E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.522E+007  hours   (6.341E+005 days)
        Half-Life from Model Lake :  1.66E+008  hours   (6.918E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:              93.77  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    92.99  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       0.0618          5.32         1000       
       Water     2.17            900          1000       
       Soil      32              1.8e+003     1000       
       Sediment  65.8            8.1e+003     0          
         Persistence Time: 3.15e+003 hr
    
    
    
    
                        

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