ChemSpider 2D Image | 8-Methyl-8-azabicyclo[3.2.1]oct-3-yl (2R)-2-hydroxy-3-phenylpropanoate | C17H23NO3

8-Methyl-8-azabicyclo[3.2.1]oct-3-yl (2R)-2-hydroxy-3-phenylpropanoate

  • Molecular FormulaC17H23NO3
  • Average mass289.369 Da
  • Monoisotopic mass289.167786 Da
  • ChemSpider ID391307
  • defined stereocentres - 1 of 4 defined stereocentres


More details:






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

(2R)-2-Hydroxy-3-phénylpropanoate de 8-méthyl-8-azabicyclo[3.2.1]oct-3-yle [French] [ACD/IUPAC Name]
8-Methyl-8-azabicyclo[3.2.1]oct-3-yl (2R)-2-hydroxy-3-phenylpropanoate [ACD/IUPAC Name]
8-Methyl-8-azabicyclo[3.2.1]oct-3-yl-(2R)-2-hydroxy-3-phenylpropanoat [German] [ACD/IUPAC Name]
Benzenepropanoic acid, α-hydroxy-, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, (αR)- [ACD/Index Name]
(R)-(-)-Littorin
21956-47-8 [RN]
littorine

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

C10860 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 418.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.9±3.0 kJ/mol
Flash Point: 207.0±28.7 °C
Index of Refraction: 1.581
Molar Refractivity: 80.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.65
ACD/LogD (pH 5.5): -0.92
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.22
Polar Surface Area: 50 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 50.5±5.0 dyne/cm
Molar Volume: 242.4±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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62E-008  (Modified Grain method)
    Subcooled liquid VP: 3.81E-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):  3384
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5228.1 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 :   1.17E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.948E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -7.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.230
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9202
   Biowin2 (Non-Linear Model)     :   0.9859
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5522  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4370  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3227
   Biowin6 (MITI Non-Linear Model):   0.0941
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9220
 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):  5.08E-005 Pa (3.81E-007 mm Hg)
  Log Koa (Koawin est  ): 9.230
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0591 
       Octanol/air (Koa) model:  0.000417 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.681 
       Mackay model           :  0.825 
       Octanol/air (Koa) model:  0.0323 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.2571 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.130 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.753 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  644.9
      Log Koc:  2.809 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.371E-001  L/mol-sec
  Kb Half-Life at pH 8:      58.517  days   
  Kb Half-Life at pH 7:       1.602  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.119 (BCF = 1.315)
       log Kow used: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.513E+005  hours   (3.547E+004 days)
    Half-Life from Model Lake : 9.287E+006  hours   (3.869E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       0.0337          4.26         1000       
   Water     25.8            900          1000       
   Soil      74.1            1.8e+003     1000       
   Sediment  0.0899          8.1e+003     0          
     Persistence Time: 1.25e+003 hr




                    

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