Found 1178 results

Search term: MF = 'C_{27}H_{33}NO_{6}'
ChemSpider 2D Image | 3-Cyclopentyl 6-methyl 4-(3-ethoxyphenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3,6-quinolinedicarboxylate | C27H33NO6

3-Cyclopentyl 6-methyl 4-(3-ethoxyphenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3,6-quinolinedicarboxylate

  • Molecular FormulaC27H33NO6
  • Average mass467.554 Da
  • Monoisotopic mass467.230774 Da
  • ChemSpider ID4480179

More details:

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

3,6-Quinolinedicarboxylic acid, 4-(3-ethoxyphenyl)-1,4,5,6,7,8-hexahydro-2,7-dimethyl-5-oxo-, 3-cyclopentyl 6-methyl ester [ACD/Index Name]
3-Cyclopentyl 6-methyl 4-(3-ethoxyphenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3,6-quinolinedicarboxylate [ACD/IUPAC Name]
3-Cyclopentyl-6-methyl-4-(3-ethoxyphenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3,6-chinolindicarboxylat [German] [ACD/IUPAC Name]
4-(3-Éthoxyphényl)-2,7-diméthyl-5-oxo-1,4,5,6,7,8-hexahydro-3,6-quinoléinedicarboxylate de 3-cyclopentyle et de 6-méthyle [French] [ACD/IUPAC Name]
1005267-93-5 [RN]
3-cyclopentyl 6-methyl 4-(3-ethoxyphenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate
3-O-cyclopentyl 6-O-methyl 4-(3-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
methyl 3-(cyclopentyloxycarbonyl)-4-(3-ethoxyphenyl)-2,7-dimethyl-5-oxo-1,4,6,7,8-pentahydroquinoline-6-carboxylate

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

UNM000000772601 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 604.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.9±3.0 kJ/mol
Flash Point: 319.3±31.5 °C
Index of Refraction: 1.576
Molar Refractivity: 125.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 4.55
ACD/BCF (pH 5.5): 1693.44
ACD/KOC (pH 5.5): 7124.42
ACD/LogD (pH 7.4): 4.55
ACD/BCF (pH 7.4): 1693.38
ACD/KOC (pH 7.4): 7124.15
Polar Surface Area: 91 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 50.0±5.0 dyne/cm
Molar Volume: 380.4±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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.39E-012  (Modified Grain method)
    Subcooled liquid VP: 1.56E-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):  0.6624
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1027 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.792E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -13.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.351
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2205
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3153  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6607  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5650
   Biowin6 (MITI Non-Linear Model):   0.1030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0939
 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):  2.08E-007 Pa (1.56E-009 mm Hg)
  Log Koa (Koawin est  ): 18.351
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.4 
       Octanol/air (Koa) model:  5.51E+005 
   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 = 222.7845 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.576 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.79E+004
      Log Koc:  4.253 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.579E-003  L/mol-sec
  Kb Half-Life at pH 8:      13.913  years  
  Kb Half-Life at pH 7:     139.130  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.131 (BCF = 1352)
       log Kow used: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.217E+012  hours   (5.072E+010 days)
    Half-Life from Model Lake : 1.328E+013  hours   (5.533E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              77.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.38  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       5.67e-006       0.612        1000       
   Water     8.23            900          1000       
   Soil      73.7            1.8e+003     1000       
   Sediment  18              8.1e+003     0          
     Persistence Time: 2.23e+003 hr

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