ChemSpider 2D Image | Phenyl (2R,4aS,5R,8aS)-4a-hydroxy-4-oxo-2-propyl-5-vinyloctahydro-1(2H)-quinolinecarboxylate | C21H27NO4

Phenyl (2R,4aS,5R,8aS)-4a-hydroxy-4-oxo-2-propyl-5-vinyloctahydro-1(2H)-quinolinecarboxylate

  • Molecular FormulaC21H27NO4
  • Average mass357.443 Da
  • Monoisotopic mass357.194000 Da
  • ChemSpider ID165736

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2R,4aS,5R,8aS)-4a-Hydroxy-4-oxo-2-propyl-5-vinyloctahydro-1(2H)-quinoléinecarboxylate de phényle [French] [ACD/IUPAC Name]
1(2H)-Quinolinecarboxylic acid, 5-ethenyloctahydro-4a-hydroxy-4-oxo-2-propyl-, phenyl ester, (2R,4aS,5R,8aS)- [ACD/Index Name]
Phenyl (2R,4aS,5R,8aS)-4a-hydroxy-4-oxo-2-propyl-5-vinyloctahydro-1(2H)-quinolinecarboxylate [ACD/IUPAC Name]
Phenyl-(2R,4aS,5R,8aS)-4a-hydroxy-4-oxo-2-propyl-5-vinyloctahydro-1(2H)-chinolincarboxylat [German] [ACD/IUPAC Name]
156340-45-3 [RN]
Decahydro-4a-hydroxy-4-oxo-2-propyl-5-vinylquinoline-1-carboxylic acid phenyl ester
Dhopvqp
Phenyl 1,2α,3,4,4aα,5,6,7,8,8aα-decahydro-4a-hydroxy-4-oxo-2-propyl-5-vinylquinoline-1-carboxylate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 485.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.0±3.0 kJ/mol
Flash Point: 247.1±28.7 °C
Index of Refraction: 1.594
Molar Refractivity: 100.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.44
ACD/LogD (pH 5.5): 3.63
ACD/BCF (pH 5.5): 337.32
ACD/KOC (pH 5.5): 2244.81
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 337.32
ACD/KOC (pH 7.4): 2244.78
Polar Surface Area: 67 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 295.8±3.0 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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.42E-011  (Modified Grain method)
    Subcooled liquid VP: 2.69E-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):  2.914
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.061 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.134E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -9.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.968
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6079
   Biowin2 (Non-Linear Model)     :   0.1923
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1499  (months      )
   Biowin4 (Primary Survey Model) :   3.3549  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0657
   Biowin6 (MITI Non-Linear Model):   0.0176
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7589
 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):  3.59E-007 Pa (2.69E-009 mm Hg)
  Log Koa (Koawin est  ): 12.968
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.36 
       Octanol/air (Koa) model:  2.28 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 187.8798 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.683 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 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    :  182.6
      Log Koc:  2.262 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.158E-021  L/mol-sec
  Kb Half-Life at pH 8: 1.897E+019  years  
  Kb Half-Life at pH 7: 1.897E+020  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.260 (BCF = 181.8)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.082E+007  hours   (2.534E+006 days)
    Half-Life from Model Lake : 6.635E+008  hours   (2.765E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              23.33  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.06  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       0.0176          1.29         1000       
   Water     11.1            1.44e+003    1000       
   Soil      86.6            2.88e+003    1000       
   Sediment  2.25            1.3e+004     0          
     Persistence Time: 2.12e+003 hr

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