ChemSpider 2D Image | Ethyl 1-{(6,7-dimethyl-2-oxo-1,2-dihydro-3-quinolinyl)[1-(2-methoxyethyl)-1H-tetrazol-5-yl]methyl}-4-piperidinecarboxylate | C24H32N6O4

Ethyl 1-{(6,7-dimethyl-2-oxo-1,2-dihydro-3-quinolinyl)[1-(2-methoxyethyl)-1H-tetrazol-5-yl]methyl}-4-piperidinecarboxylate

  • Molecular FormulaC24H32N6O4
  • Average mass468.549 Da
  • Monoisotopic mass468.248505 Da
  • ChemSpider ID2438806

More details:






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

1-{(6,7-Diméthyl-2-oxo-1,2-dihydro-3-quinoléinyl)[1-(2-méthoxyéthyl)-1H-tétrazol-5-yl]méthyl}-4-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
4-Piperidinecarboxylic acid, 1-[(1,2-dihydro-6,7-dimethyl-2-oxo-3-quinolinyl)[1-(2-methoxyethyl)-1H-tetrazol-5-yl]methyl]-, ethyl ester [ACD/Index Name]
Ethyl 1-{(6,7-dimethyl-2-oxo-1,2-dihydro-3-quinolinyl)[1-(2-methoxyethyl)-1H-tetrazol-5-yl]methyl}-4-piperidinecarboxylate [ACD/IUPAC Name]
Ethyl-1-{(6,7-dimethyl-2-oxo-1,2-dihydro-3-chinolinyl)[1-(2-methoxyethyl)-1H-tetrazol-5-yl]methyl}-4-piperidincarboxylat [German] [ACD/IUPAC Name]

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

ASN 04421484 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 674.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.1±3.0 kJ/mol
Flash Point: 361.8±31.5 °C
Index of Refraction: 1.647
Molar Refractivity: 126.8±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 46.59
ACD/KOC (pH 5.5): 532.76
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 50.16
ACD/KOC (pH 7.4): 573.61
Polar Surface Area: 111 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 50.2±7.0 dyne/cm
Molar Volume: 349.0±7.0 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) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-014  (Modified Grain method)
    Subcooled liquid VP: 8.39E-012 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):  64.01
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3131 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.20E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.377E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  -18.596  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.056
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4655
   Biowin2 (Non-Linear Model)     :   0.2023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8365  (months      )
   Biowin4 (Primary Survey Model) :   3.1713  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0414
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3887
 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):  1.12E-009 Pa (8.39E-012 mm Hg)
  Log Koa (Koawin est  ): 20.056
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.68E+003 
       Octanol/air (Koa) model:  2.79E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 281.1837 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.388 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.627E+004
      Log Koc:  4.821 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.747E-003  L/mol-sec
  Kb Half-Life at pH 8:      12.575  years  
  Kb Half-Life at pH 7:     125.745  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.427 (BCF = 2.67)
       log Kow used: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  6.2E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.044E+017  hours   (8.517E+015 days)
    Half-Life from Model Lake :  2.23E+018  hours   (9.291E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       1.19e-008       0.628        1000       
   Water     35.5            1.44e+003    1000       
   Soil      64.4            2.88e+003    1000       
   Sediment  0.0891          1.3e+004     0          
     Persistence Time: 1.47e+003 hr




                    

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