ChemSpider 2D Image | N-(2,3-Dihydro-1H-cyclopenta[b]quinolin-9-yl)-1-adamantanecarboxamide | C23H26N2O

N-(2,3-Dihydro-1H-cyclopenta[b]quinolin-9-yl)-1-adamantanecarboxamide

  • Molecular FormulaC23H26N2O
  • Average mass346.465 Da
  • Monoisotopic mass346.204498 Da
  • ChemSpider ID2357501

More details:

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

331272-42-5 [RN]
N-(2,3-Dihydro-1H-cyclopenta[b]chinolin-9-yl)-1-adamantancarboxamid [German] [ACD/IUPAC Name]
N-(2,3-Dihydro-1H-cyclopenta[b]quinoléin-9-yl)-1-adamantanecarboxamide [French] [ACD/IUPAC Name]
N-(2,3-Dihydro-1H-cyclopenta[b]quinolin-9-yl)-1-adamantanecarboxamide [ACD/IUPAC Name]
N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)adamantane-1-carboxamide
Tricyclo[3.3.1.13,7]decane-1-carboxamide, N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)- [ACD/Index Name]
AC1MIWL7
Adamantane-1-carboxylic acid (2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)-amide
AGN-PC-0KP9XR
AKOS000664266
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/36488064 [DBID]
BAS 00371700 [DBID]
ZINC04321171 [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: 575.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.2±3.0 kJ/mol
    Flash Point: 301.6±30.1 °C
    Index of Refraction: 1.699
    Molar Refractivity: 104.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.92
    ACD/LogD (pH 5.5): 4.16
    ACD/BCF (pH 5.5): 431.78
    ACD/KOC (pH 5.5): 1196.99
    ACD/LogD (pH 7.4): 5.30
    ACD/BCF (pH 7.4): 6052.65
    ACD/KOC (pH 7.4): 16779.45
    Polar Surface Area: 42 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 65.9±3.0 dyne/cm
    Molar Volume: 269.2±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) =  5.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.89E-011  (Modified Grain method)
    Subcooled liquid VP: 6.61E-009 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):  0.07436
       log Kow used: 5.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.36562 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.17E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.998E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.79  (KowWin est)
  Log Kaw used:  -10.598  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.388
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7182
   Biowin2 (Non-Linear Model)     :   0.5526
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0175  (months      )
   Biowin4 (Primary Survey Model) :   3.2628  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0275
   Biowin6 (MITI Non-Linear Model):   0.0091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4131
 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):  8.81E-007 Pa (6.61E-009 mm Hg)
  Log Koa (Koawin est  ): 16.388
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.4 
       Octanol/air (Koa) model:  6E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.9795 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.351 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.674E+006
      Log Koc:  6.565 

 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 = 3.756 (BCF = 5701)
       log Kow used: 5.79 (estimated)

 Volatilization from Water:
    Henry LC:  6.17E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.766E+009  hours   (7.36E+007 days)
    Half-Life from Model Lake : 1.927E+010  hours   (8.029E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              91.01  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.25  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       0.000342        2.7          1000       
   Water     2.99            1.44e+003    1000       
   Soil      54.1            2.88e+003    1000       
   Sediment  42.9            1.3e+004     0          
     Persistence Time: 4.83e+003 hr

    Click to predict properties on the Chemicalize site


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