ChemSpider 2D Image | (1R,9aR)-Octahydro-2H-quinolizin-1-ylmethyl 2-phenoxybutanoate | C20H29NO3

(1R,9aR)-Octahydro-2H-quinolizin-1-ylmethyl 2-phenoxybutanoate

  • Molecular FormulaC20H29NO3
  • Average mass331.449 Da
  • Monoisotopic mass331.214752 Da
  • ChemSpider ID17462741

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(1R,9aR)-Octahydro-2H-chinolizin-1-ylmethyl-2-phenoxybutanoat [German] [ACD/IUPAC Name]
(1R,9aR)-Octahydro-2H-quinolizin-1-ylmethyl 2-phenoxybutanoate [ACD/IUPAC Name]
2-Phénoxybutanoate de (1R,9aR)-octahydro-2H-quinolizin-1-ylméthyle [French] [ACD/IUPAC Name]
Butanoic acid, 2-phenoxy-, [(1R,9aR)-octahydro-2H-quinolizin-1-yl]methyl ester [ACD/Index Name]
((1R,9aR)-octahydro-1H-quinolizin-1-yl)methyl 2-phenoxybutanoate
956983-76-9 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 434.9±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.1±3.0 kJ/mol
    Flash Point: 216.8±20.4 °C
    Index of Refraction: 1.547
    Molar Refractivity: 94.9±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.30
    ACD/LogD (pH 5.5): 0.97
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.20
    ACD/LogD (pH 7.4): 1.75
    ACD/BCF (pH 7.4): 3.58
    ACD/KOC (pH 7.4): 19.38
    Polar Surface Area: 39 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 44.3±5.0 dyne/cm
    Molar Volume: 299.2±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) =  4.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.68E-007  (Modified Grain method)
    Subcooled liquid VP: 7.46E-006 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):  6.551
       log Kow used: 4.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.8106 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.63E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.116E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.80  (KowWin est)
  Log Kaw used:  -6.567  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.367
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8187
   Biowin2 (Non-Linear Model)     :   0.9853
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3160  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3925  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4328
   Biowin6 (MITI Non-Linear Model):   0.2079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1025
 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):  0.000995 Pa (7.46E-006 mm Hg)
  Log Koa (Koawin est  ): 11.367
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00302 
       Octanol/air (Koa) model:  0.0571 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0982 
       Mackay model           :  0.194 
       Octanol/air (Koa) model:  0.821 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.5097 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.358 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.146 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.63E+004
      Log Koc:  4.560 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.521E-002  L/mol-sec
  Kb Half-Life at pH 8:     123.022  days   
  Kb Half-Life at pH 7:       3.368  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.992 (BCF = 982.4)
       log Kow used: 4.80 (estimated)

 Volatilization from Water:
    Henry LC:  6.63E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.608E+005  hours   (6699 days)
    Half-Life from Model Lake : 1.754E+006  hours   (7.309E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              70.37  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    69.74  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       0.0318          2.72         1000       
   Water     10.5            900          1000       
   Soil      74.1            1.8e+003     1000       
   Sediment  15.4            8.1e+003     0          
     Persistence Time: 1.75e+003 hr

    Click to predict properties on the Chemicalize site


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