ChemSpider 2D Image | CAR-226,086 | C21H29NO3

CAR-226,086

  • Molecular FormulaC21H29NO3
  • Average mass343.460 Da
  • Monoisotopic mass343.214752 Da
  • ChemSpider ID2311303
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(1R,2S,5S)-8-Methyl-8-azabicyclo[3.2.1]oct-2-yl (2R)-cyclopentyl(hydroxy)phenylacetate [ACD/IUPAC Name]
(1R,2S,5S)-8-Methyl-8-azabicyclo[3.2.1]oct-2-yl-(2R)-cyclopentyl(hydroxy)phenylacetat [German] [ACD/IUPAC Name]
(2R)-Cyclopentyl(hydroxy)phénylacétate de (1R,2S,5S)-8-méthyl-8-azabicyclo[3.2.1]oct-2-yle [French] [ACD/IUPAC Name]
64471-85-8 [RN]
Benzeneacetic acid, α-cyclopentyl-α-hydroxy-, (1R,2S,5S)-8-methyl-8-azabicyclo[3.2.1]oct-2-yl ester, (αR)- [ACD/Index Name]
CAR-226,086 [Wiki]
Benzeneacetic acid, α-cyclopentyl-α-hydroxy-, 8-methyl-8-azabicyclo(3.2.1)oct-2-ylester, (1R-(1-α,2-β(R*),5-α))-
L-2-α-Tropinyl L-cyclopentylphenylglycolate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 476.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 242.2±25.9 °C
Index of Refraction: 1.588
Molar Refractivity: 97.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 0.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.34
ACD/LogD (pH 7.4): 1.12
ACD/BCF (pH 7.4): 1.22
ACD/KOC (pH 7.4): 9.40
Polar Surface Area: 50 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 51.3±5.0 dyne/cm
Molar Volume: 288.9±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.08E-010  (Modified Grain method)
    Subcooled liquid VP: 2.44E-008 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):  86.47
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  268.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.223E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -7.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.584
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4971
   Biowin2 (Non-Linear Model)     :   0.5160
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1354  (months      )
   Biowin4 (Primary Survey Model) :   3.1446  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2659
   Biowin6 (MITI Non-Linear Model):   0.0326
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5420
 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):  3.25E-006 Pa (2.44E-008 mm Hg)
  Log Koa (Koawin est  ): 10.584
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.922 
       Octanol/air (Koa) model:  0.00942 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.43 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.7253 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.924 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7212
      Log Koc:  3.858 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.829E-005  L/mol-sec
  Kb Half-Life at pH 8:     776.232  years  
  Kb Half-Life at pH 7:    7762.325  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.917 (BCF = 82.62)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.782E+005  hours   (2.826E+004 days)
    Half-Life from Model Lake : 7.398E+006  hours   (3.083E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       0.0692          3.85         1000       
   Water     12.7            1.44e+003    1000       
   Soil      86.3            2.88e+003    1000       
   Sediment  0.853           1.3e+004     0          
     Persistence Time: 1.89e+003 hr




                    

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