ChemSpider 2D Image | N-(2,3,5,6,7,8-Hexahydro-1H-cyclopenta[b]quinolin-9-yl)butanamide | C16H22N2O

N-(2,3,5,6,7,8-Hexahydro-1H-cyclopenta[b]quinolin-9-yl)butanamide

  • Molecular FormulaC16H22N2O
  • Average mass258.359 Da
  • Monoisotopic mass258.173218 Da
  • ChemSpider ID2348731

More details:

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

Butanamide, N-(2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-9-yl)- [ACD/Index Name]
N-(2,3,5,6,7,8-Hexahydro-1H-cyclopenta[b]chinolin-9-yl)butanamid [German] [ACD/IUPAC Name]
N-(2,3,5,6,7,8-Hexahydro-1H-cyclopenta[b]quinoléin-9-yl)butanamide [French] [ACD/IUPAC Name]
N-(2,3,5,6,7,8-Hexahydro-1H-cyclopenta[b]quinolin-9-yl)butanamide [ACD/IUPAC Name]
135492-52-3 [RN]
AC1MJJB8
AGN-PC-0KP4ZJ
CHEMBL1523664
N-(2,3,5,6,7,8-Hexahydro-1H-cyclopenta[b]quinolin-9-yl)-butyramide
Oprea1_386870
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/33359062 [DBID]
BAS 00138367 [DBID]
MLS000042993 [DBID]
SMR000019420 [DBID]
ZINC04003474 [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: 439.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.6±3.0 kJ/mol
    Flash Point: 219.5±28.7 °C
    Index of Refraction: 1.600
    Molar Refractivity: 76.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.46
    ACD/LogD (pH 5.5): 1.73
    ACD/BCF (pH 5.5): 3.45
    ACD/KOC (pH 5.5): 18.91
    ACD/LogD (pH 7.4): 3.17
    ACD/BCF (pH 7.4): 93.84
    ACD/KOC (pH 7.4): 514.14
    Polar Surface Area: 42 Å2
    Polarizability: 30.5±0.5 10-24cm3
    Surface Tension: 49.9±3.0 dyne/cm
    Molar Volume: 224.7±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.45E-008  (Modified Grain method)
    Subcooled liquid VP: 1.76E-006 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):  12.87
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  161.56 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.60E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.175E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -9.406  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.176
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8988
   Biowin2 (Non-Linear Model)     :   0.9371
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0604  (months      )
   Biowin4 (Primary Survey Model) :   3.3875  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0277
   Biowin6 (MITI Non-Linear Model):   0.0318
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0345
 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):  0.000235 Pa (1.76E-006 mm Hg)
  Log Koa (Koawin est  ): 13.176
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0128 
       Octanol/air (Koa) model:  3.68 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.316 
       Mackay model           :  0.506 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.7634 E-12 cm3/molecule-sec
      Half-Life =     0.317 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.802 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.411 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9462
      Log Koc:  3.976 

 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 = 2.201 (BCF = 159)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  9.6E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.803E+007  hours   (4.085E+006 days)
    Half-Life from Model Lake : 1.069E+009  hours   (4.456E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       7.32e-005       7.6          1000       
   Water     8.79            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.49            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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