ChemSpider 2D Image | (1R,9aR)-Octahydro-2H-quinolizin-1-ylmethyl 3-methyl-4-(3-methylphenyl)butanoate | C22H33NO2

(1R,9aR)-Octahydro-2H-quinolizin-1-ylmethyl 3-methyl-4-(3-methylphenyl)butanoate

  • Molecular FormulaC22H33NO2
  • Average mass343.503 Da
  • Monoisotopic mass343.251129 Da
  • ChemSpider ID17462115

  • 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-3-methyl-4-(3-methylphenyl)butanoat [German] [ACD/IUPAC Name]
(1R,9aR)-Octahydro-2H-quinolizin-1-ylmethyl 3-methyl-4-(3-methylphenyl)butanoate [ACD/IUPAC Name]
3-Méthyl-4-(3-méthylphényl)butanoate de (1R,9aR)-octahydro-2H-quinolizin-1-ylméthyle [French] [ACD/IUPAC Name]
Benzenebutanoic acid, β,3-dimethyl-, [(1R,9aR)-octahydro-2H-quinolizin-1-yl]methyl ester [ACD/Index Name]
((1R,9aR)-octahydro-1H-quinolizin-1-yl)methyl 3-methyl-4-(m-tolyl)butanoate
[(1R,9AR)-2,3,4,6,7,8,9,9A-OCTAHYDRO-1H-QUINOLIZIN-1-YL]METHYL 3-METHYL-4-(3-METHYLPHENYL)BUTANOATE
956815-40-0 [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: 457.0±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.7±3.0 kJ/mol
    Flash Point: 135.9±14.9 °C
    Index of Refraction: 1.543
    Molar Refractivity: 102.4±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.59
    ACD/LogD (pH 5.5): 2.09
    ACD/BCF (pH 5.5): 4.14
    ACD/KOC (pH 5.5): 12.89
    ACD/LogD (pH 7.4): 2.84
    ACD/BCF (pH 7.4): 23.33
    ACD/KOC (pH 7.4): 72.55
    Polar Surface Area: 30 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 42.5±5.0 dyne/cm
    Molar Volume: 325.0±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) =  6.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-007  (Modified Grain method)
    Subcooled liquid VP: 3.99E-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):  0.2877
       log Kow used: 6.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.55829 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 :   2.56E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.189E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.30  (KowWin est)
  Log Kaw used:  -5.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.280
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6623
   Biowin2 (Non-Linear Model)     :   0.7580
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1758  (months      )
   Biowin4 (Primary Survey Model) :   3.1560  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1793
   Biowin6 (MITI Non-Linear Model):   0.0499
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8968
 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):  0.000532 Pa (3.99E-006 mm Hg)
  Log Koa (Koawin est  ): 12.280
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00564 
       Octanol/air (Koa) model:  0.468 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.169 
       Mackay model           :  0.311 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.5690 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.518 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.24 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.417E+005
      Log Koc:  5.383 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.185E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.391  years  
  Kb Half-Life at pH 7:      23.911  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.151 (BCF = 1.416e+004)
       log Kow used: 6.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.239E+004  hours   (1766 days)
    Half-Life from Model Lake : 4.626E+005  hours   (1.927E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.09  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.31  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       0.0228          3.04         1000       
   Water     2.13            1.44e+003    1000       
   Soil      37.8            2.88e+003    1000       
   Sediment  60              1.3e+004     0          
     Persistence Time: 4.53e+003 hr

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