ChemSpider 2D Image | 2-Isopropoxyethyl 4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate | C26H36N2O4

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

  • Molecular FormulaC26H36N2O4
  • Average mass440.575 Da
  • Monoisotopic mass440.267517 Da
  • ChemSpider ID2147645

More details:






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

2-Isopropoxyethyl 4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate [ACD/IUPAC Name]
2-Isopropoxyethyl 4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
2-Isopropoxyethyl-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-chinolincarboxylat [German] [ACD/IUPAC Name]
3-Quinolinecarboxylic acid, 4-[4-(diethylamino)phenyl]-1,4,5,6,7,8-hexahydro-2-methyl-5-oxo-, 2-(1-methylethoxy)ethyl ester [ACD/Index Name]
4-[4-(Diéthylamino)phényl]-2-méthyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinoléinecarboxylate de 2-isopropoxyéthyle [French] [ACD/IUPAC Name]
2-(methylethoxy)ethyl 4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3-carboxylate
2-(propan-2-yloxy)ethyl 4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
MFCD02188073

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

BAS 04378289 [DBID]
MLS000108626 [DBID]
SMR000104579 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 589.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.0±3.0 kJ/mol
Flash Point: 310.3±30.1 °C
Index of Refraction: 1.564
Molar Refractivity: 125.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 125.59
ACD/KOC (pH 5.5): 575.61
ACD/LogD (pH 7.4): 4.33
ACD/BCF (pH 7.4): 1122.40
ACD/KOC (pH 7.4): 5144.21
Polar Surface Area: 68 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 46.4±5.0 dyne/cm
Molar Volume: 385.4±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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-011  (Modified Grain method)
    Subcooled liquid VP: 3.58E-009 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):  4.577
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.912 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 :   2.35E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.939E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -13.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.207
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3747
   Biowin2 (Non-Linear Model)     :   0.0270
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0294  (months      )
   Biowin4 (Primary Survey Model) :   3.0958  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0441
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8216
 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):  4.77E-007 Pa (3.58E-009 mm Hg)
  Log Koa (Koawin est  ): 17.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.28 
       Octanol/air (Koa) model:  3.95E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 366.8115 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.995 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): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3036
      Log Koc:  3.482 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.257E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.159  years  
  Kb Half-Life at pH 7:      51.593  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.528 (BCF = 337.2)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.23E+011  hours   (2.179E+010 days)
    Half-Life from Model Lake : 5.705E+012  hours   (2.377E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              39.41  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.02  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       4.04e-006       0.456        1000       
   Water     8.23            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  3.91            1.3e+004     0          
     Persistence Time: 2.97e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form