ChemSpider 2D Image | Cyclohexyl 2-methyl-4-(2-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate | C23H26N2O5

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

  • Molecular FormulaC23H26N2O5
  • Average mass410.463 Da
  • Monoisotopic mass410.184174 Da
  • ChemSpider ID2130473

More details:






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

2-Méthyl-4-(2-nitrophényl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinoléinecarboxylate de cyclohexyle [French] [ACD/IUPAC Name]
3-Quinolinecarboxylic acid, 1,4,5,6,7,8-hexahydro-2-methyl-4-(2-nitrophenyl)-5-oxo-, cyclohexyl ester [ACD/Index Name]
Cyclohexyl 2-methyl-4-(2-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate [ACD/IUPAC Name]
Cyclohexyl-2-methyl-4-(2-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-chinolincarboxylat [German] [ACD/IUPAC Name]
299453-41-1 [RN]
2-Methyl-4-(2-nitro-phenyl)-5-oxo-1,4,5,6,7,8-hexahydro-quinoline-3-carboxylic acid cyclohexyl ester
cyclohexyl 2-methyl-4-(2-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
cyclohexyl 2-methyl-4-(2-nitrophenyl)-5-oxo-1,4,6,7,8-pentahydroquinoline-3-carboxylate
cyclohexyl 2-methyl-4-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

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

BAS 00545714 [DBID]
BIM-0025618.P001 [DBID]
CBMicro_025779 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 580.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.8±3.0 kJ/mol
    Flash Point: 304.9±30.1 °C
    Index of Refraction: 1.609
    Molar Refractivity: 109.9±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.43
    ACD/LogD (pH 5.5): 4.09
    ACD/BCF (pH 5.5): 748.70
    ACD/KOC (pH 5.5): 3972.17
    ACD/LogD (pH 7.4): 4.09
    ACD/BCF (pH 7.4): 748.72
    ACD/KOC (pH 7.4): 3972.25
    Polar Surface Area: 101 Å2
    Polarizability: 43.6±0.5 10-24cm3
    Surface Tension: 56.1±5.0 dyne/cm
    Molar Volume: 317.4±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) =  4.83
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  544.46  (Adapted Stein & Brown method)
        Melting Pt (deg C):  233.36  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.15E-011  (Modified Grain method)
        Subcooled liquid VP: 2.02E-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):  0.8251
           log Kow used: 4.83 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3.855 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 :   2.20E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.528E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.83  (KowWin est)
      Log Kaw used:  -12.046  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.876
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6366
       Biowin2 (Non-Linear Model)     :   0.4962
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1898  (months      )
       Biowin4 (Primary Survey Model) :   3.3286  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0081
       Biowin6 (MITI Non-Linear Model):   0.0020
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.8840
     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):  2.69E-007 Pa (2.02E-009 mm Hg)
      Log Koa (Koawin est  ): 16.876
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  11.1 
           Octanol/air (Koa) model:  1.85E+004 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.998 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 166.4063 E-12 cm3/molecule-sec
          Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.771 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): 0.998 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3.743E+004
          Log Koc:  4.573 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  4.874E-004  L/mol-sec
      Kb Half-Life at pH 8:      45.060  years  
      Kb Half-Life at pH 7:     450.601  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 3.017 (BCF = 1040)
           log Kow used: 4.83 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.2E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.392E+010  hours   (2.247E+009 days)
        Half-Life from Model Lake : 5.882E+011  hours   (2.451E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:              71.60  percent
        Total biodegradation:        0.64  percent
        Total sludge adsorption:    70.96  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       6.13e-005       0.708        1000       
       Water     6.78            1.44e+003    1000       
       Soil      79              2.88e+003    1000       
       Sediment  14.2            1.3e+004     0          
         Persistence Time: 3.32e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement