ChemSpider 2D Image | 3-Ethyl 8-methyl 4-[(2,2,6,6-tetramethyl-4-piperidinyl)amino]-3,8-quinolinedicarboxylate | C23H31N3O4

3-Ethyl 8-methyl 4-[(2,2,6,6-tetramethyl-4-piperidinyl)amino]-3,8-quinolinedicarboxylate

  • Molecular FormulaC23H31N3O4
  • Average mass413.510 Da
  • Monoisotopic mass413.231445 Da
  • ChemSpider ID1006862

More details:

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

3,8-Quinolinedicarboxylic acid, 4-[(2,2,6,6-tetramethyl-4-piperidinyl)amino]-, 3-ethyl 8-methyl ester [ACD/Index Name]
3-Ethyl 8-methyl 4-[(2,2,6,6-tetramethyl-4-piperidinyl)amino]-3,8-quinolinedicarboxylate [ACD/IUPAC Name]
3-Ethyl 8-methyl 4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]quinoline-3,8-dicarboxylate
3-ethyl 8-methyl 4-((2,2,6,6-tetramethylpiperidin-4-yl)imino)-1,4-dihydroquinoline-3,8-dicarboxylate
ethyl 8-(methoxycarbonyl)-4-[(2,2,6,6-tetramethyl(4-piperidyl))amino]quinoline-3-carboxylate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 520.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.4±3.0 kJ/mol
Flash Point: 268.7±30.1 °C
Index of Refraction: 1.564
Molar Refractivity: 118.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.49
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 2.57
ACD/KOC (pH 5.5): 8.93
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 4.34
ACD/KOC (pH 7.4): 15.08
Polar Surface Area: 90 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 363.9±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.97E-010  (Modified Grain method)
    Subcooled liquid VP: 2.9E-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):  1.809
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  703.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.933E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -15.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.920
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4513
   Biowin2 (Non-Linear Model)     :   0.7412
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0310  (months      )
   Biowin4 (Primary Survey Model) :   3.3371  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3169
   Biowin6 (MITI Non-Linear Model):   0.0206
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6229
 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):  3.87E-006 Pa (2.9E-008 mm Hg)
  Log Koa (Koawin est  ): 19.920
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.776 
       Octanol/air (Koa) model:  2.04E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.966 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.6741 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.275 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.294E+005
      Log Koc:  5.112 

 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 = 3.044 (BCF = 1107)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.59E+013  hours   (2.329E+012 days)
    Half-Life from Model Lake : 6.098E+014  hours   (2.541E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       3.79e-009       2.55         1000       
   Water     6.67            1.44e+003    1000       
   Soil      78.4            2.88e+003    1000       
   Sediment  14.9            1.3e+004     0          
     Persistence Time: 3.35e+003 hr

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