ChemSpider 2D Image | N'-[(2E)-1-(3,3,5,5-Tetramethyl-1,2,3,4,5,6,7,8-octahydro-2-naphthalenyl)-2-propanylidene]benzohydrazide | C24H34N2O

N'-[(2E)-1-(3,3,5,5-Tetramethyl-1,2,3,4,5,6,7,8-octahydro-2-naphthalenyl)-2-propanylidene]benzohydrazide

  • Molecular FormulaC24H34N2O
  • Average mass366.540 Da
  • Monoisotopic mass366.267120 Da
  • ChemSpider ID4755896
  • Double-bond stereo - Double-bond stereo


More details:






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

Benzoic acid, 2-[(1E)-1-methyl-2-(1,2,3,4,5,6,7,8-octahydro-3,3,5,5-tetramethyl-2-naphthalenyl)ethylidene]hydrazide [ACD/Index Name]
N'-[(2E)-1-(3,3,5,5-Tétraméthyl-1,2,3,4,5,6,7,8-octahydro-2-naphtalényl)-2-propanylidène]benzohydrazide [French] [ACD/IUPAC Name]
N'-[(2E)-1-(3,3,5,5-Tetramethyl-1,2,3,4,5,6,7,8-octahydro-2-naphthalenyl)-2-propanylidene]benzohydrazide [ACD/IUPAC Name]
N'-[(2E)-1-(3,3,5,5-Tetramethyl-1,2,3,4,5,6,7,8-octahydro-2-naphthalinyl)-2-propanyliden]benzohydrazid [German] [ACD/IUPAC Name]
N'-[(2E)-1-(3,3,5,5-Tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)propan-2-ylidene]benzohydrazide
381208-76-0 [RN]
N-[(E)-1-(3,3,5,5-tetramethyl-1,2,4,6,7,8-hexahydronaphthalen-2-yl)propan-2-ylideneamino]benzamide
N-[1-(3,3,5,5-TETRAMETHYL-1,2,4,6,7,8-HEXAHYDRONAPHTHALEN-2-YL)PROPAN-2-YLIDENEAMINO]BENZAMIDE

    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: 1.564
    Molar Refractivity: 112.6±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 7.12
    ACD/LogD (pH 5.5): 6.41
    ACD/BCF (pH 5.5): 44013.09
    ACD/KOC (pH 5.5): 73303.82
    ACD/LogD (pH 7.4): 6.41
    ACD/BCF (pH 7.4): 44129.95
    ACD/KOC (pH 7.4): 73498.45
    Polar Surface Area: 41 Å2
    Polarizability: 44.6±0.5 10-24cm3
    Surface Tension: 37.0±7.0 dyne/cm
    Molar Volume: 346.3±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) =  8.29
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  497.35  (Adapted Stein & Brown method)
        Melting Pt (deg C):  211.36  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.35E-010  (Modified Grain method)
        Subcooled liquid VP: 3.2E-008 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):  0.0004086
           log Kow used: 8.29 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.0047156 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.31E-007  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.954E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  8.29  (KowWin est)
      Log Kaw used:  -5.271  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.561
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3333
       Biowin2 (Non-Linear Model)     :   0.0210
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9869  (months      )
       Biowin4 (Primary Survey Model) :   3.0169  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0395
       Biowin6 (MITI Non-Linear Model):   0.0062
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.0238
     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):  4.27E-006 Pa (3.2E-008 mm Hg)
      Log Koa (Koawin est  ): 13.561
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.703 
           Octanol/air (Koa) model:  8.93 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.962 
           Mackay model           :  0.983 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 127.2828 E-12 cm3/molecule-sec
          Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.008 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
          Half-Life =     0.013 Days (at 7E11 mol/cm3)
          Half-Life =     18.599 Min
       Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  8.972E+005
          Log Koc:  5.953 
    
     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 = 3.042 (BCF = 1101)
           log Kow used: 8.29 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.31E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       8559  hours   (356.6 days)
        Half-Life from Model Lake : 9.353E+004  hours   (3897 days)
    
     Removal In Wastewater Treatment:
        Total removal:              94.03  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    93.25  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       0.00272         0.269        1000       
       Water     1.4             1.44e+003    1000       
       Soil      29.9            2.88e+003    1000       
       Sediment  68.7            1.3e+004     0          
         Persistence Time: 4.69e+003 hr
    
    
    
    
                        

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