ChemSpider 2D Image | Cycloheptyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate | C25H29NO5

Cycloheptyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate

  • Molecular FormulaC25H29NO5
  • Average mass423.501 Da
  • Monoisotopic mass423.204559 Da
  • ChemSpider ID2156904

More details:






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

3-Quinolinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1,4,5,6,7,8-hexahydro-2-methyl-5-oxo-, cycloheptyl ester [ACD/Index Name]
4-(1,3-Benzodioxol-5-yl)-2-méthyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinoléinecarboxylate de cycloheptyle [French] [ACD/IUPAC Name]
Cycloheptyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate [ACD/IUPAC Name]
Cycloheptyl-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-chinolincarboxylat [German] [ACD/IUPAC Name]
312585-95-8 [RN]
4-Benzo[1,3]dioxol-5-yl-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-quinoline-3-carboxylic acid cycloheptyl ester
cycloheptyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
cycloheptyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
cycloheptyl 4-(benzo[d][1,3]dioxol-5-yl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
MFCD01823530

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

AG-690/13774257 [DBID]
BAS 01404187 [DBID]
BIM-0042183.P001 [DBID]
CBMicro_042114 [DBID]
EU-0037814 [DBID]
UNM000000545401 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 586.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.6±3.0 kJ/mol
    Flash Point: 308.5±30.1 °C
    Index of Refraction: 1.609
    Molar Refractivity: 114.5±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.13
    ACD/LogD (pH 5.5): 4.47
    ACD/BCF (pH 5.5): 1464.23
    ACD/KOC (pH 5.5): 6420.01
    ACD/LogD (pH 7.4): 4.47
    ACD/BCF (pH 7.4): 1464.31
    ACD/KOC (pH 7.4): 6420.34
    Polar Surface Area: 74 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 54.5±5.0 dyne/cm
    Molar Volume: 331.0±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) =  4.18
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  543.43  (Adapted Stein & Brown method)
        Melting Pt (deg C):  232.89  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.24E-011  (Modified Grain method)
        Subcooled liquid VP: 2.15E-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):  6.025
           log Kow used: 4.18 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  147.51 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
           Aliphatic Amines
           Vinyl/Allyl Ketones
           Vinyl/Allyl Ethers
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.38E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.147E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.18  (KowWin est)
      Log Kaw used:  -10.249  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.429
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1860
       Biowin2 (Non-Linear Model)     :   0.0059
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3881  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4673  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1910
       Biowin6 (MITI Non-Linear Model):   0.0089
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.1425
     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):  2.87E-007 Pa (2.15E-009 mm Hg)
      Log Koa (Koawin est  ): 14.429
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  10.5 
           Octanol/air (Koa) model:  65.9 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.997 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 441.0167 E-12 cm3/molecule-sec
          Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    17.462 Min
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    30.683748 E-17 cm3/molecule-sec
          Half-Life =     0.037 Days (at 7E11 mol/cm3)
          Half-Life =     53.782 Min
       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    :  634.1
          Log Koc:  2.802 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  5.468E-004  L/mol-sec
      Kb Half-Life at pH 8:      40.169  years  
      Kb Half-Life at pH 7:     401.691  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.517 (BCF = 328.7)
           log Kow used: 4.18 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.38E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 8.731E+008  hours   (3.638E+007 days)
        Half-Life from Model Lake : 9.525E+009  hours   (3.969E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:              38.89  percent
        Total biodegradation:        0.39  percent
        Total sludge adsorption:    38.50  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       0.00441         0.353        1000       
       Water     12.4            900          1000       
       Soil      83.1            1.8e+003     1000       
       Sediment  4.45            8.1e+003     0          
         Persistence Time: 1.58e+003 hr
    
    
    
    
                        

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