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ChemSpider 2D Image | Ethyl 4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate | C23H30N2O3

Ethyl 4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate

  • Molecular FormulaC23H30N2O3
  • Average mass382.496 Da
  • Monoisotopic mass382.225647 Da
  • ChemSpider ID2121559

More details:






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

3-Quinolinecarboxylic acid, 4-[4-(diethylamino)phenyl]-1,4,5,6,7,8-hexahydro-2-methyl-5-oxo-, ethyl ester [ACD/Index Name]
4-[4-(Diéthylamino)phényl]-2-méthyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinoléinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate [ACD/IUPAC Name]
Ethyl-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-chinolincarboxylat [German] [ACD/IUPAC Name]

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

BAS 00381604 [DBID]
BIM-0020066.P001 [DBID]
CBMicro_019987 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 546.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 284.5±30.1 °C
Index of Refraction: 1.579
Molar Refractivity: 109.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 77.16
ACD/KOC (pH 5.5): 406.17
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 689.61
ACD/KOC (pH 7.4): 3629.94
Polar Surface Area: 59 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 47.5±5.0 dyne/cm
Molar Volume: 330.4±5.0 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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.99E-010  (Modified Grain method)
    Subcooled liquid VP: 3.7E-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):  13.94
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.619 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.441E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -11.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.382
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7497
   Biowin2 (Non-Linear Model)     :   0.6610
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1664  (months      )
   Biowin4 (Primary Survey Model) :   3.1894  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2163
   Biowin6 (MITI Non-Linear Model):   0.0281
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3450
 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):  4.93E-006 Pa (3.7E-008 mm Hg)
  Log Koa (Koawin est  ): 15.382
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.608 
       Octanol/air (Koa) model:  592 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.956 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 347.4587 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.164 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    21.043749 E-17 cm3/molecule-sec
      Half-Life =     0.054 Days (at 7E11 mol/cm3)
      Half-Life =      1.307 Hrs
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5752
      Log Koc:  3.760 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.418 (BCF = 261.6)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.004E+010  hours   (4.185E+008 days)
    Half-Life from Model Lake : 1.096E+011  hours   (4.566E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              32.40  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  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       1.81e-005       0.472        1000       
   Water     8.43            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  2.86            1.3e+004     0          
     Persistence Time: 2.93e+003 hr




                    

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