ChemSpider 2D Image | 1-{2-Oxo-2-[(4R)-2,2,4-trimethyl-4-phenyl-3,4-dihydro-1(2H)-quinolinyl]ethyl}piperidinium | C25H33N2O

1-{2-Oxo-2-[(4R)-2,2,4-trimethyl-4-phenyl-3,4-dihydro-1(2H)-quinolinyl]ethyl}piperidinium

  • Molecular FormulaC25H33N2O
  • Average mass377.542 Da
  • Monoisotopic mass377.258728 Da
  • ChemSpider ID5699861

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-{2-Oxo-2-[(4R)-2,2,4-trimethyl-4-phenyl-3,4-dihydro-1(2H)-chinolinyl]ethyl}piperidinium [German] [ACD/IUPAC Name]
1-{2-Oxo-2-[(4R)-2,2,4-triméthyl-4-phényl-3,4-dihydro-1(2H)-quinoléinyl]éthyl}pipéridinium [French] [ACD/IUPAC Name]
1-{2-Oxo-2-[(4R)-2,2,4-trimethyl-4-phenyl-3,4-dihydro-1(2H)-quinolinyl]ethyl}piperidinium [ACD/IUPAC Name]
Piperidinium, 1-[2-[(4R)-3,4-dihydro-2,2,4-trimethyl-4-phenyl-1(2H)-quinolinyl]-2-oxoethyl]- [ACD/Index Name]

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

ZINC04828426 [DBID]

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

Density:
Boiling Point: 532.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.9±3.0 kJ/mol
Flash Point: 218.2±22.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.41
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 149.55
ACD/KOC (pH 5.5): 424.88
ACD/LogD (pH 7.4): 5.14
ACD/BCF (pH 7.4): 4280.78
ACD/KOC (pH 7.4): 12161.51
Polar Surface Area: 25 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.66E-010  (Modified Grain method)
    Subcooled liquid VP: 6.31E-008 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):  0.1368
       log Kow used: 5.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6822 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.774E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.26  (KowWin est)
  Log Kaw used:  -8.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.453
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3334
   Biowin2 (Non-Linear Model)     :   0.0288
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6558  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9199  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0119
   Biowin6 (MITI Non-Linear Model):   0.0109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0486
 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):  8.41E-006 Pa (6.31E-008 mm Hg)
  Log Koa (Koawin est  ): 13.453
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.357 
       Octanol/air (Koa) model:  6.97 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.928 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.2282 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.077 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.947 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.7E+005
      Log Koc:  5.672 

 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 = 3.352 (BCF = 2251)
       log Kow used: 5.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.236E+006  hours   (3.015E+005 days)
    Half-Life from Model Lake : 7.894E+007  hours   (3.289E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              84.40  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.67  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       0.00323         2.15         1000       
   Water     2.66            4.32e+003    1000       
   Soil      74.7            8.64e+003    1000       
   Sediment  22.7            3.89e+004    0          
     Persistence Time: 9.08e+003 hr

Click to predict properties on the Chemicalize site


Advertisement