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

Molecular FormulaC₂₈H₃₃NO₇
Average mass495.564 Da
Monoisotopic mass495.225708 Da
ChemSpider ID2227984

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Names and Synonyms
Database ID(s)

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

3,6-Quinolinedicarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1,4,5,6,7,8-hexahydro-2,7-dimethyl-5-oxo-, 3-cycloheptyl 6-methyl ester [ACD/Index Name]

3-Cycloheptyl 6-methyl 4-(1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3,6-quinolinedicarboxylate [ACD/IUPAC Name]

3-Cycloheptyl-6-methyl-4-(1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3,6-chinolindicarboxylat [German] [ACD/IUPAC Name]

4-(1,3-Benzodioxol-5-yl)-2,7-diméthyl-5-oxo-1,4,5,6,7,8-hexahydro-3,6-quinoléinedicarboxylate de 3-cycloheptyle et de 6-méthyle [French] [ACD/IUPAC Name]

3-cycloheptyl 6-methyl 4-(1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate

methyl 4-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-3-(cycloheptyloxycarbonyl)-2,7-dimethyl-5-oxo-1,4,6,7,8-pentahydroquinoline-6-carboxylate

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

EU-0055678 [DBID]

UNM000000778301 [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

Experimental Physico-chemical Properties
- Experimental LogP:
  
  4.609 Vitas-M STK404478

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

Density:	1.3±0.1 g/cm³
Boiling Point:	628.5±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization:	93.0±3.0 kJ/mol
Flash Point:	333.9±31.5 °C
Index of Refraction:	1.595
Molar Refractivity:	130.2±0.4 cm³
#H bond acceptors:	8
#H bond donors:	1
#Freely Rotating Bonds:	6
#Rule of 5 Violations:	0

ACD/LogP:	4.61
ACD/LogD (pH 5.5):	4.78
ACD/BCF (pH 5.5):	2511.65
ACD/KOC (pH 5.5):	9446.79
ACD/LogD (pH 7.4):	4.78
ACD/BCF (pH 7.4):	2511.57
ACD/KOC (pH 7.4):	9446.51
Polar Surface Area:	100 Å²
Polarizability:	51.6±0.5 10^-24cm³
Surface Tension:	54.4±5.0 dyne/cm
Molar Volume:	383.2±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.18E-013  (Modified Grain method)
    Subcooled liquid VP: 2.31E-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):  2.643
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.551 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines
       Esters
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.36E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.018E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -12.749  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.809
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3259
   Biowin2 (Non-Linear Model)     :   0.1119
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3690  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5922  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3066
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8109
 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):  3.08E-008 Pa (2.31E-010 mm Hg)
  Log Koa (Koawin est  ): 16.809
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  97.4 
       Octanol/air (Koa) model:  1.58E+004 
   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 = 445.9206 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.270 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  501.5
      Log Koc:  2.700 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.812E-004  L/mol-sec
  Kb Half-Life at pH 8:      37.791  years  
  Kb Half-Life at pH 7:     377.912  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.428 (BCF = 267.9)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  4.36E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.989E+011  hours   (1.246E+010 days)
    Half-Life from Model Lake : 3.261E+012  hours   (1.359E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       0.000201        0.351        1000       
   Water     10.9            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  2.97            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

Click to predict properties on the Chemicalize site

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

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