ChemSpider 2D Image | 1-[(2S)-1-(3,4-Dihydro-1(2H)-quinolinyl)-1-oxo-2-propanyl]-4-(2-methoxyphenyl)piperazin-1-ium | C23H30N3O2

1-[(2S)-1-(3,4-Dihydro-1(2H)-quinolinyl)-1-oxo-2-propanyl]-4-(2-methoxyphenyl)piperazin-1-ium

  • Molecular FormulaC23H30N3O2
  • Average mass380.503 Da
  • Monoisotopic mass380.233246 Da
  • ChemSpider ID1823219

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-[(2S)-1-(3,4-Dihydro-1(2H)-chinolinyl)-1-oxo-2-propanyl]-4-(2-methoxyphenyl)piperazin-1-ium [German] [ACD/IUPAC Name]
1-[(2S)-1-(3,4-Dihydro-1(2H)-quinoléinyl)-1-oxo-2-propanyl]-4-(2-méthoxyphényl)pipérazin-1-ium [French] [ACD/IUPAC Name]
1-[(2S)-1-(3,4-Dihydro-1(2H)-quinolinyl)-1-oxo-2-propanyl]-4-(2-methoxyphenyl)piperazin-1-ium [ACD/IUPAC Name]
Piperazinium, 1-[(1S)-2-(3,4-dihydro-1(2H)-quinolinyl)-1-methyl-2-oxoethyl]-4-(2-methoxyphenyl)- [ACD/Index Name]

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

ZINC03326714 [DBID]

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

Density:
Boiling Point: 588.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.8±3.0 kJ/mol
Flash Point: 309.5±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.58
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 19.65
ACD/KOC (pH 5.5): 130.95
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 276.72
ACD/KOC (pH 7.4): 1844.04
Polar Surface Area: 37 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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77E-010  (Modified Grain method)
    Subcooled liquid VP: 2.74E-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):  2.984
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71.751 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.32E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.635E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -11.753  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.423
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5531
   Biowin2 (Non-Linear Model)     :   0.2126
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6637  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9382  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1861
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6338
 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):  3.65E-006 Pa (2.74E-008 mm Hg)
  Log Koa (Koawin est  ): 15.423
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.821 
       Octanol/air (Koa) model:  650 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 272.7979 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.230 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.392E+004
      Log Koc:  4.924 

 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 = 2.129 (BCF = 134.6)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  4.32E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.64E+010  hours   (1.1E+009 days)
    Half-Life from Model Lake :  2.88E+011  hours   (1.2E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       3.5e-006        0.941        1000       
   Water     4.48            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.782           3.89e+004    0          
     Persistence Time: 7.8e+003 hr

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