ChemSpider 2D Image | N-{4-[(1E)-N-(Adamantan-1-ylacetyl)ethanehydrazonoyl]phenyl}cyclobutanecarboxamide | C25H33N3O2

N-{4-[(1E)-N-(Adamantan-1-ylacetyl)ethanehydrazonoyl]phenyl}cyclobutanecarboxamide

  • Molecular FormulaC25H33N3O2
  • Average mass407.548 Da
  • Monoisotopic mass407.257263 Da
  • ChemSpider ID7963477

  • Double-bond stereo - Double-bond stereo

More details:

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

N-(4-{(1E)-N-[2-(Adamantan-1-yl)acétyl]ethanehydrazonoyl}phényl)cyclobutanecarboxamide [French] [ACD/IUPAC Name]
N-{4-[(1E)-N-(Adamantan-1-ylacetyl)ethanehydrazonoyl]phenyl}cyclobutancarboxamid [German] [ACD/IUPAC Name]
N-{4-[(1E)-N-(Adamantan-1-ylacetyl)ethanehydrazonoyl]phenyl}cyclobutanecarboxamide [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-acetic acid, 2-[(1E)-1-[4-[(cyclobutylcarbonyl)amino]phenyl]ethylidene]hydrazide [ACD/Index Name]
515151-09-4 [RN]
ACUFQRAQDBNZSA-JVWAILMASA-N
Cyclobutanecarboxylic acid (4-{1-[(2-adamantan-1-yl-acetyl)-hydrazono]-ethyl}-phenyl)-amide
N-(4-{(1E)-1-[2-(tricyclo[3.3.1.13,7]dec-1-ylacetyl)hydrazinylidene]ethyl}phenyl)cyclobutanecarboxamide
N-[4-[(E)-N-[[2-(1-adamantyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]cyclobutanecarboxamide
N-{(1E)-2-[4-(cyclobutylcarbonylamino)phenyl]-1-azaprop-1-enyl}-2-adamantanylacetamide
More...

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

AK-968/40733426 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.686
    Molar Refractivity: 116.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.87
    ACD/LogD (pH 5.5): 4.55
    ACD/BCF (pH 5.5): 1690.14
    ACD/KOC (pH 5.5): 7114.40
    ACD/LogD (pH 7.4): 4.55
    ACD/BCF (pH 7.4): 1690.24
    ACD/KOC (pH 7.4): 7114.79
    Polar Surface Area: 71 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 52.9±7.0 dyne/cm
    Molar Volume: 305.4±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) =  5.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.46E-014  (Modified Grain method)
    Subcooled liquid VP: 3.25E-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):  0.02102
       log Kow used: 5.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.060606 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.75E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.903E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.99  (KowWin est)
  Log Kaw used:  -9.446  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5797
   Biowin2 (Non-Linear Model)     :   0.1406
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0322  (months      )
   Biowin4 (Primary Survey Model) :   3.3117  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0039
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4236
 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):  4.33E-009 Pa (3.25E-011 mm Hg)
  Log Koa (Koawin est  ): 15.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  692 
       Octanol/air (Koa) model:  670 
   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 =  44.2541 E-12 cm3/molecule-sec
      Half-Life =     0.242 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.900 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    :  8.358E+005
      Log Koc:  5.922 

 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 = 3.913 (BCF = 8190)
       log Kow used: 5.99 (estimated)

 Volatilization from Water:
    Henry LC:  8.75E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.351E+008  hours   (5.628E+006 days)
    Half-Life from Model Lake : 1.474E+009  hours   (6.14E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.34  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       0.0499          5.8          1000       
   Water     2.89            1.44e+003    1000       
   Soil      40.8            2.88e+003    1000       
   Sediment  56.2            1.3e+004     0          
     Persistence Time: 4.05e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement