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Search term: WCADABAIXGAAAG (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 1-{(3R,4R)-4-[3-(4-Quinolinyl)propyl]-3-vinyl-1-piperidinyl}ethanone | C21H26N2O

1-{(3R,4R)-4-[3-(4-Quinolinyl)propyl]-3-vinyl-1-piperidinyl}ethanone

  • Molecular FormulaC21H26N2O
  • Average mass322.444 Da
  • Monoisotopic mass322.204498 Da
  • ChemSpider ID9465219

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-{(3R,4R)-4-[3-(4-Chinolinyl)propyl]-3-vinyl-1-piperidinyl}ethanon [German] [ACD/IUPAC Name]
1-{(3R,4R)-4-[3-(4-Quinoléinyl)propyl]-3-vinyl-1-pipéridinyl}éthanone [French] [ACD/IUPAC Name]
1-{(3R,4R)-4-[3-(4-Quinolinyl)propyl]-3-vinyl-1-piperidinyl}ethanone [ACD/IUPAC Name]
Ethanone, 1-[(3R,4R)-3-ethenyl-4-[3-(4-quinolinyl)propyl]-1-piperidinyl]- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 500.3±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.9±3.0 kJ/mol
Flash Point: 256.4±28.2 °C
Index of Refraction: 1.609
Molar Refractivity: 101.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 220.38
ACD/KOC (pH 5.5): 1204.06
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 658.00
ACD/KOC (pH 7.4): 3595.03
Polar Surface Area: 33 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 291.7±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) =  4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.58E-009  (Modified Grain method)
    Subcooled liquid VP: 3.17E-007 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):  0.5859
       log Kow used: 4.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.8007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.765E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  -10.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.053
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8589
   Biowin2 (Non-Linear Model)     :   0.8453
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3575  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5194  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0750
   Biowin6 (MITI Non-Linear Model):   0.0201
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9555
 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):  4.23E-005 Pa (3.17E-007 mm Hg)
  Log Koa (Koawin est  ): 15.053
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.071 
       Octanol/air (Koa) model:  277 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.719 
       Mackay model           :  0.85 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.5796 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.402 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.785 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.989E+005
      Log Koc:  5.777 

 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 = 3.077 (BCF = 1194)
       log Kow used: 4.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.974E+008  hours   (2.489E+007 days)
    Half-Life from Model Lake : 6.517E+009  hours   (2.715E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              74.65  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    73.99  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       4.95e-005       2.5          1000       
   Water     8.56            900          1000       
   Soil      75.3            1.8e+003     1000       
   Sediment  16.1            8.1e+003     0          
     Persistence Time: 2.18e+003 hr

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