ChemSpider 2D Image | Isopropyl 4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate | C30H36N2O3

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

  • Molecular FormulaC30H36N2O3
  • Average mass472.618 Da
  • Monoisotopic mass472.272583 Da
  • ChemSpider ID2139220

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-7-phenyl-, 1-methylethyl ester [ACD/Index Name]
4-[4-(Diéthylamino)phényl]-2-méthyl-5-oxo-7-phényl-1,4,5,6,7,8-hexahydro-3-quinoléinecarboxylate d'isopropyle [French] [ACD/IUPAC Name]
Isopropyl 4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate [ACD/IUPAC Name]
Isopropyl 4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
Isopropyl-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydro-3-chinolincarboxylat [German] [ACD/IUPAC Name]
299454-38-9 [RN]
4-(4-Diethylamino-phenyl)-2-methyl-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydro-quinoline-3-carboxylic acid isopropyl ester
isopropyl 4-(4-(diethylamino)phenyl)-2-methyl-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
methylethyl 4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-1,4,6,7,8-penta hydroquinoline-3-carboxylate
methylethyl 4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-1,4,6,7,8-pentahydroquinoline-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11932001 [DBID]
BAS 00720456 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 622.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.2±3.0 kJ/mol
Flash Point: 330.0±31.5 °C
Index of Refraction: 1.600
Molar Refractivity: 139.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.36
ACD/LogD (pH 5.5): 4.64
ACD/BCF (pH 5.5): 1149.59
ACD/KOC (pH 5.5): 2808.18
ACD/LogD (pH 7.4): 5.60
ACD/BCF (pH 7.4): 10273.76
ACD/KOC (pH 7.4): 25096.29
Polar Surface Area: 59 Å2
Polarizability: 55.1±0.5 10-24cm3
Surface Tension: 49.5±5.0 dyne/cm
Molar Volume: 406.3±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) =  6.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.58E-013  (Modified Grain method)
    Subcooled liquid VP: 2.4E-010 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):  0.06726
       log Kow used: 6.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.098119 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 :   1.22E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.933E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.10  (KowWin est)
  Log Kaw used:  -12.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.402
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8895
   Biowin2 (Non-Linear Model)     :   0.8537
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9144  (months      )
   Biowin4 (Primary Survey Model) :   2.9957  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1399
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8367
 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):  3.2E-008 Pa (2.4E-010 mm Hg)
  Log Koa (Koawin est  ): 18.402
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  93.8 
       Octanol/air (Koa) model:  6.19E+005 
   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 = 356.9500 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.575 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.359E+005
      Log Koc:  5.526 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.469E-003  L/mol-sec
  Kb Half-Life at pH 8:      14.952  years  
  Kb Half-Life at pH 7:     149.517  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.998 (BCF = 9943)
       log Kow used: 6.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.043E+011  hours   (4.347E+009 days)
    Half-Life from Model Lake : 1.138E+012  hours   (4.742E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              92.54  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.77  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       0.000186        0.464        1000       
   Water     2.19            1.44e+003    1000       
   Soil      48.4            2.88e+003    1000       
   Sediment  49.4            1.3e+004     0          
     Persistence Time: 5.32e+003 hr




                    

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