ChemSpider 2D Image | Methyl 7-(4-methoxyphenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate | C25H24N2O6

Methyl 7-(4-methoxyphenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate

  • Molecular FormulaC25H24N2O6
  • Average mass448.468 Da
  • Monoisotopic mass448.163422 Da
  • ChemSpider ID2133351

More details:






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

3-Quinolinecarboxylic acid, 1,4,5,6,7,8-hexahydro-7-(4-methoxyphenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-, methyl ester [ACD/Index Name]
7-(4-Méthoxyphényl)-2-méthyl-4-(4-nitrophényl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinoléinecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 7-(4-methoxyphenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate [ACD/IUPAC Name]
Methyl-7-(4-methoxyphenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-chinolincarboxylat [German] [ACD/IUPAC Name]
301321-28-8 [RN]
7-(4-Methoxy-phenyl)-2-methyl-4-(4-nitro-phenyl)-5-oxo-1,4,5,6,7,8-hexahydro-quinoline-3-carboxylic acid methyl ester
AC1MEMPM
AGN-PC-0K0S1U
AKOS000655120
AKOS021985721
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11481184 [DBID]
BAS 00589817 [DBID]
EU-0002242 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 631.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.4±3.0 kJ/mol
Flash Point: 335.9±31.5 °C
Index of Refraction: 1.632
Molar Refractivity: 119.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 921.14
ACD/KOC (pH 5.5): 4607.46
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 921.15
ACD/KOC (pH 7.4): 4607.53
Polar Surface Area: 110 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 58.9±5.0 dyne/cm
Molar Volume: 335.8±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.77E-013  (Modified Grain method)
    Subcooled liquid VP: 1.74E-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):  1.418
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.55152 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 :   5.77E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.401E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -14.627  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.897
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8051
   Biowin2 (Non-Linear Model)     :   0.9064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9728  (months      )
   Biowin4 (Primary Survey Model) :   3.2824  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0328
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6476
 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):  2.32E-008 Pa (1.74E-010 mm Hg)
  Log Koa (Koawin est  ): 18.897
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  129 
       Octanol/air (Koa) model:  1.94E+006 
   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 = 186.3953 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.689 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.166E+004
      Log Koc:  4.962 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.590 (BCF = 389.2)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  5.77E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.149E+013  hours   (8.954E+011 days)
    Half-Life from Model Lake : 2.344E+014  hours   (9.768E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       2.3e-006        0.791        1000       
   Water     8.11            1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  4.66            1.3e+004     0          
     Persistence Time: 3e+003 hr




                    

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