ChemSpider 2D Image | N'-[(1Z)-1-(Adamantan-1-yl)propylidene]-4-tert-butylbenzohydrazide | C24H34N2O

N'-[(1Z)-1-(Adamantan-1-yl)propylidene]-4-tert-butylbenzohydrazide

  • Molecular FormulaC24H34N2O
  • Average mass366.540 Da
  • Monoisotopic mass366.267120 Da
  • ChemSpider ID4703312

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzoic acid, 4-(1,1-dimethylethyl)-, 2-[(1Z)-1-tricyclo[3.3.1.13,7]dec-1-ylpropylidene]hydrazide [ACD/Index Name]
N'-[(1Z)-1-(Adamantan-1-yl)propyliden]-4-(2-methyl-2-propanyl)benzohydrazid [German] [ACD/IUPAC Name]
N'-[(1Z)-1-(Adamantan-1-yl)propylidene]-4-(2-methyl-2-propanyl)benzohydrazide [ACD/IUPAC Name]
N'-[(1Z)-1-(Adamantan-1-yl)propylidène]-4-(2-méthyl-2-propanyl)benzohydrazide [French] [ACD/IUPAC Name]
N'-[(1Z)-1-(Adamantan-1-yl)propylidene]-4-tert-butylbenzohydrazide
445246-12-8 [RN]
4-tert-butyl-N'-[(1Z)-1-(tricyclo[3.3.1.13,7]dec-1-yl)propylidene]benzohydrazide
AC1OIW7F
AKOS003283325
LABXWVRXUJOZDE-DAFNUICNSA-N
More...

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

AK-968/41026083 [DBID]
ZINC04651679 [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: 1.608
    Molar Refractivity: 110.2±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.33
    ACD/LogD (pH 5.5): 6.04
    ACD/BCF (pH 5.5): 23031.40
    ACD/KOC (pH 5.5): 46126.80
    ACD/LogD (pH 7.4): 6.04
    ACD/BCF (pH 7.4): 23064.81
    ACD/KOC (pH 7.4): 46193.70
    Polar Surface Area: 41 Å2
    Polarizability: 43.7±0.5 10-24cm3
    Surface Tension: 41.1±7.0 dyne/cm
    Molar Volume: 318.7±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) =  8.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.21E-010  (Modified Grain method)
    Subcooled liquid VP: 4.6E-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):  0.000498
       log Kow used: 8.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0013553 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.93E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.046E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.19  (KowWin est)
  Log Kaw used:  -5.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.984
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2052
   Biowin2 (Non-Linear Model)     :   0.0035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9649  (months      )
   Biowin4 (Primary Survey Model) :   3.0120  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0035
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1081
 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):  6.13E-006 Pa (4.6E-008 mm Hg)
  Log Koa (Koawin est  ): 13.984
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.489 
       Octanol/air (Koa) model:  23.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.946 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.5425 E-12 cm3/molecule-sec
      Half-Life =     0.350 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.202 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.671E+006
      Log Koc:  6.223 

 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 = 3.179 (BCF = 1512)
       log Kow used: 8.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.93E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.852E+004  hours   (1189 days)
    Half-Life from Model Lake : 3.113E+005  hours   (1.297E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0532          8.4          1000       
   Water     1.33            1.44e+003    1000       
   Soil      33.5            2.88e+003    1000       
   Sediment  65.1            1.3e+004     0          
     Persistence Time: 5.07e+003 hr

    Click to predict properties on the Chemicalize site


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