ChemSpider 2D Image | N-{4-[(1,3,3-Trimethyl-6-azabicyclo[3.2.1]oct-6-yl)carbonyl]phenyl}-1,2-dihydro-5-acenaphthylenecarboxamide | C30H32N2O2

N-{4-[(1,3,3-Trimethyl-6-azabicyclo[3.2.1]oct-6-yl)carbonyl]phenyl}-1,2-dihydro-5-acenaphthylenecarboxamide

  • Molecular FormulaC30H32N2O2
  • Average mass452.587 Da
  • Monoisotopic mass452.246368 Da
  • ChemSpider ID2194665

More details:

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

5-Acenaphthylenecarboxamide, 1,2-dihydro-N-[4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)carbonyl]phenyl]- [ACD/Index Name]
N-{4-[(1,3,3-Trimethyl-6-azabicyclo[3.2.1]oct-6-yl)carbonyl]phenyl}-1,2-dihydro-5-acenaphthylencarboxamid [German] [ACD/IUPAC Name]
N-{4-[(1,3,3-Trimethyl-6-azabicyclo[3.2.1]oct-6-yl)carbonyl]phenyl}-1,2-dihydro-5-acenaphthylenecarboxamide [ACD/IUPAC Name]
N-{4-[(1,3,3-Triméthyl-6-azabicyclo[3.2.1]oct-6-yl)carbonyl]phényl}-1,2-dihydro-5-acénaphtylènecarboxamide [French] [ACD/IUPAC Name]
346638-86-6 [RN]
acenaphthen-5-yl-N-{4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)carbonyl]p henyl}carboxamide
acenaphthen-5-yl-N-{4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)carbonyl]phenyl}carboxamide
MFCD01896087
N-(4-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}phenyl)-1,2-dihydroacenaphthylene-5-carboxamide
N-[4-(3,3,5-TRIMETHYL-7-AZABICYCLO[3.2.1]OCTANE-7-CARBONYL)PHENYL]-1,2-DIHYDROACENAPHTHYLENE-5-CARBOXAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2684/0114401 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 582.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.0±3.0 kJ/mol
    Flash Point: 305.9±28.7 °C
    Index of Refraction: 1.669
    Molar Refractivity: 137.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.17
    ACD/LogD (pH 5.5): 5.87
    ACD/BCF (pH 5.5): 16972.89
    ACD/KOC (pH 5.5): 37089.10
    ACD/LogD (pH 7.4): 5.87
    ACD/BCF (pH 7.4): 16972.91
    ACD/KOC (pH 7.4): 37089.14
    Polar Surface Area: 49 Å2
    Polarizability: 54.5±0.5 10-24cm3
    Surface Tension: 55.3±3.0 dyne/cm
    Molar Volume: 368.5±3.0 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) =  6.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-014  (Modified Grain method)
    Subcooled liquid VP: 1.35E-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):  0.002108
       log Kow used: 6.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0025437 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.176E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.83  (KowWin est)
  Log Kaw used:  -9.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.098
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5845
   Biowin2 (Non-Linear Model)     :   0.1851
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6663  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2987  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0500
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6368
 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):  1.8E-009 Pa (1.35E-011 mm Hg)
  Log Koa (Koawin est  ): 16.098
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E+003 
       Octanol/air (Koa) model:  3.08E+003 
   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 = 275.2895 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.975 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.705000 E-17 cm3/molecule-sec
      Half-Life =     0.107 Days (at 7E11 mol/cm3)
      Half-Life =      2.569 Hrs
   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    :  9.779E+005
      Log Koc:  5.990 

 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 = 4.559 (BCF = 3.624e+004)
       log Kow used: 6.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.436E+007  hours   (3.932E+006 days)
    Half-Life from Model Lake : 1.029E+009  hours   (4.289E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.75  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.98  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       0.00305         0.684        1000       
   Water     0.888           4.32e+003    1000       
   Soil      41.1            8.64e+003    1000       
   Sediment  58              3.89e+004    0          
     Persistence Time: 1.04e+004 hr

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