ChemSpider 2D Image | 6-Methyl 3-propyl 4-[4-(diethylamino)phenyl]-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3,6-quinolinedicarboxylate | C27H36N2O5

6-Methyl 3-propyl 4-[4-(diethylamino)phenyl]-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3,6-quinolinedicarboxylate

  • Molecular FormulaC27H36N2O5
  • Average mass468.585 Da
  • Monoisotopic mass468.262421 Da
  • ChemSpider ID2496519

More details:

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

3,6-Quinolinedicarboxylic acid, 4-[4-(diethylamino)phenyl]-1,4,5,6,7,8-hexahydro-2,7-dimethyl-5-oxo-, 6-methyl 3-propyl ester [ACD/Index Name]
4-[4-(Diéthylamino)phényl]-2,7-diméthyl-5-oxo-1,4,5,6,7,8-hexahydro-3,6-quinoléinedicarboxylate de 6-méthyle et de 3-propyle [French] [ACD/IUPAC Name]
6-Methyl 3-propyl 4-[4-(diethylamino)phenyl]-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3,6-quinolinedicarboxylate [ACD/IUPAC Name]
6-Methyl-3-propyl-4-[4-(diethylamino)phenyl]-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3,6-chinolindicarboxylat [German] [ACD/IUPAC Name]
6-methyl 3-propyl 4-[4-(diethylamino)phenyl]-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate
methyl 4-[4-(diethylamino)phenyl]-2,7-dimethyl-5-oxo-3-(propoxycarbonyl)-1,4,6,7,8-pentahydroquinoline-6-carboxylate
MFCD04226232

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

MLS000086543 [DBID]
SMR000022438 [DBID]
UNM000000768201 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 602.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.6±3.0 kJ/mol
Flash Point: 317.8±31.5 °C
Index of Refraction: 1.566
Molar Refractivity: 130.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 221.67
ACD/KOC (pH 5.5): 852.43
ACD/LogD (pH 7.4): 4.68
ACD/BCF (pH 7.4): 2068.64
ACD/KOC (pH 7.4): 7955.02
Polar Surface Area: 85 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 47.9±5.0 dyne/cm
Molar Volume: 398.9±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-011  (Modified Grain method)
    Subcooled liquid VP: 2.08E-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):  0.9832
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2309 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 :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.463E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8829
   Biowin2 (Non-Linear Model)     :   0.9714
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1164  (months      )
   Biowin4 (Primary Survey Model) :   3.2941  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3396
   Biowin6 (MITI Non-Linear Model):   0.0209
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9873
 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):  2.77E-007 Pa (2.08E-009 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.8 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 356.1918 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.621 Min
   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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.383E+004
      Log Koc:  4.141 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.693E-003  L/mol-sec
  Kb Half-Life at pH 8:      12.974  years  
  Kb Half-Life at pH 7:     129.740  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.970 (BCF = 934)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  7.46E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.698E+008  hours   (7.076E+006 days)
    Half-Life from Model Lake : 1.853E+009  hours   (7.72E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       0.00764         0.519        1000       
   Water     9.11            1.44e+003    1000       
   Soil      74.2            2.88e+003    1000       
   Sediment  16.7            1.3e+004     0          
     Persistence Time: 2.33e+003 hr

Click to predict properties on the Chemicalize site


Advertisement