ChemSpider 2D Image | 3-(2-Isopropoxyethyl) 6-methyl 4-(4-chlorophenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3,6-quinolinedicarboxylate | C25H30ClNO6

3-(2-Isopropoxyethyl) 6-methyl 4-(4-chlorophenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3,6-quinolinedicarboxylate

  • Molecular FormulaC25H30ClNO6
  • Average mass475.962 Da
  • Monoisotopic mass475.176178 Da
  • ChemSpider ID4480216

More details:

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

3-(2-Isopropoxyethyl) 6-methyl 4-(4-chlorophenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3,6-quinolinedicarboxylate [ACD/IUPAC Name]
3-(2-Isopropoxyethyl) 6-methyl 4-(4-chlorophenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate
3-(2-Isopropoxyethyl)-6-methyl-4-(4-chlorphenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3,6-chinolindicarboxylat [German] [ACD/IUPAC Name]
3,6-Quinolinedicarboxylic acid, 4-(4-chlorophenyl)-1,4,5,6,7,8-hexahydro-2,7-dimethyl-5-oxo-, 6-methyl 3-[2-(1-methylethoxy)ethyl] ester [ACD/Index Name]
4-(4-Chlorophényl)-2,7-diméthyl-5-oxo-1,4,5,6,7,8-hexahydro-3,6-quinoléinedicarboxylate de 3-(2-isopropoxyéthyle) et de 6-méthyle [French] [ACD/IUPAC Name]
6-methyl 3-[2-(propan-2-yloxy)ethyl] 4-(4-chlorophenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate
methyl 4-(4-chlorophenyl)-2,7-dimethyl-3-{[2-(methylethoxy)ethyl]oxycarbonyl}-5-oxo-1,4,6,7,8-pentahydroquinoline-6-carboxylate
MFCD06651830

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

UNM000000783001 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 588.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.9±3.0 kJ/mol
Flash Point: 309.8±30.1 °C
Index of Refraction: 1.567
Molar Refractivity: 123.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 4.39
ACD/BCF (pH 5.5): 1265.43
ACD/KOC (pH 5.5): 5783.33
ACD/LogD (pH 7.4): 4.39
ACD/BCF (pH 7.4): 1265.37
ACD/KOC (pH 7.4): 5783.10
Polar Surface Area: 91 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 48.8±5.0 dyne/cm
Molar Volume: 378.3±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-011  (Modified Grain method)
    Subcooled liquid VP: 3.92E-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):  4.818
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.707 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.354E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -14.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.994
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5549
   Biowin2 (Non-Linear Model)     :   0.5493
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1396  (months      )
   Biowin4 (Primary Survey Model) :   3.3964  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2602
   Biowin6 (MITI Non-Linear Model):   0.0107
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7103
 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):  5.23E-007 Pa (3.92E-009 mm Hg)
  Log Koa (Koawin est  ): 17.994
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.74 
       Octanol/air (Koa) model:  2.42E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 181.6357 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.707 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 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    :  3685
      Log Koc:  3.566 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.291E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.118  years  
  Kb Half-Life at pH 7:      51.180  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.306 (BCF = 202.2)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.484E+012  hours   (2.702E+011 days)
    Half-Life from Model Lake : 7.073E+013  hours   (2.947E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       3.17e-007       0.803        1000       
   Water     8.62            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  2.02            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

Click to predict properties on the Chemicalize site


Advertisement