ChemSpider 2D Image | 2-Methoxyethyl 2-methyl-4-(1-naphthyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate | C24H25NO4

2-Methoxyethyl 2-methyl-4-(1-naphthyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate

  • Molecular FormulaC24H25NO4
  • Average mass391.460 Da
  • Monoisotopic mass391.178345 Da
  • ChemSpider ID2130447

More details:






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

2-Methoxyethyl 2-methyl-4-(1-naphthyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate [ACD/IUPAC Name]
2-Methoxyethyl 2-methyl-4-(1-naphthyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
2-Methoxyethyl-2-methyl-4-(1-naphthyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-chinolincarboxylat [German] [ACD/IUPAC Name]
2-Méthyl-4-(1-naphtyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinoléinecarboxylate de 2-méthoxyéthyle [French] [ACD/IUPAC Name]
3-Quinolinecarboxylic acid, 1,4,5,6,7,8-hexahydro-2-methyl-4-(1-naphthalenyl)-5-oxo-, 2-methoxyethyl ester [ACD/Index Name]
299452-80-5 [RN]
2-methoxyethyl 2-methyl-4-(naphthalen-1-yl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
2-methoxyethyl 2-methyl-4-naphthalen-1-yl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
2-methoxyethyl 2-methyl-4-naphthyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3-carbo xylate
2-methoxyethyl 2-methyl-4-naphthyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3-carboxylate
More...

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

AG-690/11426061 [DBID]
BAS 00545695 [DBID]
EU-0035219 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 583.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.2±3.0 kJ/mol
Flash Point: 306.8±30.1 °C
Index of Refraction: 1.625
Molar Refractivity: 111.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.57
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 506.21
ACD/KOC (pH 5.5): 3001.63
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 506.23
ACD/KOC (pH 7.4): 3001.76
Polar Surface Area: 65 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 52.5±5.0 dyne/cm
Molar Volume: 315.0±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.88E-011  (Modified Grain method)
    Subcooled liquid VP: 4.28E-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):  53.58
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.68 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 :   4.65E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.769E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -12.721  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.021
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6033
   Biowin2 (Non-Linear Model)     :   0.3394
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3927  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4547  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2504
   Biowin6 (MITI Non-Linear Model):   0.0400
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6805
 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):  5.71E-007 Pa (4.28E-009 mm Hg)
  Log Koa (Koawin est  ): 16.021
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.26 
       Octanol/air (Koa) model:  2.58E+003 
   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 = 212.6509 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.604 Hrs
   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): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6939
      Log Koc:  3.841 

 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 = 1.841 (BCF = 69.28)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  4.65E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.491E+011  hours   (1.038E+010 days)
    Half-Life from Model Lake : 2.718E+012  hours   (1.132E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       1.09e-005       0.628        1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.542           8.1e+003     0          
     Persistence Time: 1.82e+003 hr




                    

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