ChemSpider 2D Image | (1R,9aR)-Octahydro-2H-quinolizin-1-ylmethyl 2-oxo-2H-chromene-3-carboxylate | C20H23NO4

(1R,9aR)-Octahydro-2H-quinolizin-1-ylmethyl 2-oxo-2H-chromene-3-carboxylate

  • Molecular FormulaC20H23NO4
  • Average mass341.401 Da
  • Monoisotopic mass341.162720 Da
  • ChemSpider ID1042193
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(1R,9aR)-Octahydro-2H-chinolizin-1-ylmethyl-2-oxo-2H-chromen-3-carboxylat [German] [ACD/IUPAC Name]
(1R,9aR)-Octahydro-2H-quinolizin-1-ylmethyl 2-oxo-2H-chromene-3-carboxylate [ACD/IUPAC Name]
2H-1-Benzopyran-3-carboxylic acid, 2-oxo-, [(1R,9aR)-octahydro-2H-quinolizin-1-yl]methyl ester [ACD/Index Name]
2-Oxo-2H-chromène-3-carboxylate de (1R,9aR)-octahydro-2H-quinolizin-1-ylméthyle [French] [ACD/IUPAC Name]
[(1R,9AR)-2,3,4,6,7,8,9,9A-OCTAHYDRO-1H-QUINOLIZIN-1-YL]METHYL 2-OXOCHROMENE-3-CARBOXYLATE
1049978-89-3 [RN]
466-90-0 [RN]
C20H23NO4
Octahydro-2H-quinolizin-1-ylmethyl 2-oxo-2H-chromene-3-carboxylate [ACD/IUPAC Name]

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

AK-968/37077105 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 511.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.2±3.0 kJ/mol
Flash Point: 262.8±27.3 °C
Index of Refraction: 1.604
Molar Refractivity: 92.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 0.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.73
ACD/LogD (pH 7.4): 1.27
ACD/BCF (pH 7.4): 1.53
ACD/KOC (pH 7.4): 10.58
Polar Surface Area: 56 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 54.4±5.0 dyne/cm
Molar Volume: 269.4±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-009  (Modified Grain method)
    Subcooled liquid VP: 1.33E-007 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):  92.03
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68.523 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.29E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.230E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -9.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.906
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7281
   Biowin2 (Non-Linear Model)     :   0.9836
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4703  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5251  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5505
   Biowin6 (MITI Non-Linear Model):   0.2804
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0855
 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):  1.77E-005 Pa (1.33E-007 mm Hg)
  Log Koa (Koawin est  ): 12.906
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.169 
       Octanol/air (Koa) model:  1.98 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.859 
       Mackay model           :  0.931 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.7131 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.610 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.351E+004
      Log Koc:  4.131 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.904 (BCF = 80.14)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  7.29E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.484E+008  hours   (6.183E+006 days)
    Half-Life from Model Lake : 1.619E+009  hours   (6.745E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       0.000509        2.59         1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.646           8.1e+003     0          
     Persistence Time: 1.82e+003 hr




                    

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