ChemSpider 2D Image | 3-Ethyl 6-methyl 4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)-3,6-quinolinedicarboxylate | C24H30N2O4

3-Ethyl 6-methyl 4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)-3,6-quinolinedicarboxylate

  • Molecular FormulaC24H30N2O4
  • Average mass410.506 Da
  • Monoisotopic mass410.220551 Da
  • ChemSpider ID3306218

More details:

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

3,6-Quinolinedicarboxylic acid, 4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)-, 3-ethyl 6-methyl ester [ACD/Index Name]
3-Ethyl 6-methyl 4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)-3,6-quinolinedicarboxylate [ACD/IUPAC Name]
3-Ethyl 6-methyl 4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)quinoline-3,6-dicarboxylate
3-Ethyl-6-methyl-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)-3,6-chinolindicarboxylat [German] [ACD/IUPAC Name]
4-(1,3,3-Triméthyl-6-azabicyclo[3.2.1]oct-6-yl)-3,6-quinoléinedicarboxylate de 3-éthyle et de 6-méthyle [French] [ACD/IUPAC Name]
3-ethyl 6-methyl 4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)quinoline-3,6-dicarboxylate
ethyl 6-(methoxycarbonyl)-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)quinoline-3-carboxylate

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

ChemDiv3_003563 [DBID]
EU-0012927 [DBID]
UNM000000653201 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 526.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.0±3.0 kJ/mol
Flash Point: 272.0±30.1 °C
Index of Refraction: 1.577
Molar Refractivity: 116.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.46
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 347.04
ACD/KOC (pH 5.5): 1095.21
ACD/LogD (pH 7.4): 5.06
ACD/BCF (pH 7.4): 4005.51
ACD/KOC (pH 7.4): 12640.72
Polar Surface Area: 69 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 351.0±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) =  6.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-009  (Modified Grain method)
    Subcooled liquid VP: 1.07E-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):  0.003364
       log Kow used: 6.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3336 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.344E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.90  (KowWin est)
  Log Kaw used:  -10.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.235
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3273
   Biowin2 (Non-Linear Model)     :   0.4180
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8934  (months      )
   Biowin4 (Primary Survey Model) :   3.1185  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4044
   Biowin6 (MITI Non-Linear Model):   0.0659
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7577
 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):  1.43E-005 Pa (1.07E-007 mm Hg)
  Log Koa (Koawin est  ): 17.235
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.21 
       Octanol/air (Koa) model:  4.22E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.884 
       Mackay model           :  0.944 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.6935 E-12 cm3/molecule-sec
      Half-Life =     0.269 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.234 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.914 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.88E+004
      Log Koc:  4.589 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.773E-002  L/mol-sec
  Kb Half-Life at pH 8:     103.199  days   
  Kb Half-Life at pH 7:       2.825  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.614 (BCF = 4.113e+004)
       log Kow used: 6.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.05E+009  hours   (4.374E+007 days)
    Half-Life from Model Lake : 1.145E+010  hours   (4.772E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.80  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.02  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       3.05e-005       6.47         1000       
   Water     1.33            1.44e+003    1000       
   Soil      43.3            2.88e+003    1000       
   Sediment  55.4            1.3e+004     0          
     Persistence Time: 6.07e+003 hr

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