ChemSpider 2D Image | Pentyl 2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate | C25H33NO3

Pentyl 2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate

  • Molecular FormulaC25H33NO3
  • Average mass395.534 Da
  • Monoisotopic mass395.246033 Da
  • ChemSpider ID2349469

More details:

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

2,7,7-Triméthyl-4-(4-méthylphényl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinoléinecarboxylate de pentyle [French] [ACD/IUPAC Name]
3-Quinolinecarboxylic acid, 1,4,5,6,7,8-hexahydro-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-, pentyl ester [ACD/Index Name]
Pentyl 2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate [ACD/IUPAC Name]
Pentyl-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-chinolincarboxylat [German] [ACD/IUPAC Name]
2,7,7-Trimethyl-5-oxo-4-p-tolyl-1,4,5,6,7,8-hexahydro-quinoline-3-carboxylic acid pentyl ester
296266-72-3 [RN]
MFCD00336088 [MDL number]
pentyl 2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
pentyl 2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,6,7,8-pentahydroquinoline- 3-carboxylate
pentyl 2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,6,7,8-pentahydroquinoline-3-carboxylate
More...

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

BAS 00161660 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 529.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.4±3.0 kJ/mol
    Flash Point: 273.7±30.1 °C
    Index of Refraction: 1.559
    Molar Refractivity: 115.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.26
    ACD/LogD (pH 5.5): 5.67
    ACD/BCF (pH 5.5): 12034.79
    ACD/KOC (pH 5.5): 28997.33
    ACD/LogD (pH 7.4): 5.67
    ACD/BCF (pH 7.4): 12035.65
    ACD/KOC (pH 7.4): 28999.40
    Polar Surface Area: 55 Å2
    Polarizability: 45.7±0.5 10-24cm3
    Surface Tension: 43.8±5.0 dyne/cm
    Molar Volume: 356.8±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) =  6.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.36E-010  (Modified Grain method)
    Subcooled liquid VP: 3.21E-008 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):  0.1962
       log Kow used: 6.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18385 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 :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.913E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9279
   Biowin2 (Non-Linear Model)     :   0.9678
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4038  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5057  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4011
   Biowin6 (MITI Non-Linear Model):   0.1015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1478
 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):  4.28E-006 Pa (3.21E-008 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.701 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 162.1628 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.792 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 Hrs
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.317E+005
      Log Koc:  5.119 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.658E-003  L/mol-sec
  Kb Half-Life at pH 8:      13.243  years  
  Kb Half-Life at pH 7:     132.432  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.015 (BCF = 1.034e+004)
       log Kow used: 6.12 (estimated)

 Volatilization from Water:
    Henry LC:  8.91E-010 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.306E+006  hours   (5.443E+004 days)
    Half-Life from Model Lake : 1.425E+007  hours   (5.938E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.60  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.83  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       0.0136          0.855        1000       
   Water     3.53            900          1000       
   Soil      35.7            1.8e+003     1000       
   Sediment  60.8            8.1e+003     0          
     Persistence Time: 2.66e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement