ChemSpider 2D Image | AL-1095 | C20H22ClNO

AL-1095

  • Molecular FormulaC20H22ClNO
  • Average mass327.848 Da
  • Monoisotopic mass327.138977 Da
  • ChemSpider ID2304906
  • defined stereocentres - 2 of 3 defined stereocentres


More details:






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

(2S,3R)-2-[(R)-(4-Chlorophenyl)(phenyl)methyl]quinuclidin-3-ol [ACD/IUPAC Name]
(2S,3R)-2-[(R)-(4-Chlorophényl)(phényl)méthyl]quinuclidin-3-ol [French] [ACD/IUPAC Name]
(2S,3R)-2-[(R)-(4-Chlorphenyl)(phenyl)methyl]chinuclidin-3-ol [German] [ACD/IUPAC Name]
1-Azabicyclo[2.2.2]octan-3-ol, 2-[(R)-(4-chlorophenyl)phenylmethyl]-, (2S,3R)- [ACD/Index Name]
AL-1095
(2S,3R)-2-[(4-CHLOROPHENYL)(PHENYL)METHYL]-1-AZABICYCLO[2.2.2]OCTAN-3-OL
54549-19-8 [RN]
β-cis-2-(4'-Chlorobenzhydryl)-3-quinuclidinol
β-CIS-2-(4-CHLOROBENZHYDRYL)-3-QUINUCLIDINOL

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

Density: 1.3±0.1 g/cm3
Boiling Point: 463.2±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.3±3.0 kJ/mol
Flash Point: 233.9±24.6 °C
Index of Refraction: 1.645
Molar Refractivity: 94.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.25
ACD/LogD (pH 5.5): 1.29
ACD/BCF (pH 5.5): 1.04
ACD/KOC (pH 5.5): 4.90
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 11.32
ACD/KOC (pH 7.4): 53.23
Polar Surface Area: 23 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 55.4±5.0 dyne/cm
Molar Volume: 260.8±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.75E-010  (Modified Grain method)
    Subcooled liquid VP: 2.22E-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):  29.52
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.17E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.133E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -9.675  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.725
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5453
   Biowin2 (Non-Linear Model)     :   0.0838
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1204  (months      )
   Biowin4 (Primary Survey Model) :   2.9872  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0003
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5920
 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):  2.96E-006 Pa (2.22E-008 mm Hg)
  Log Koa (Koawin est  ): 13.725
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01 
       Octanol/air (Koa) model:  13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.1753 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.601 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.088E+004
      Log Koc:  4.707 

 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 = 2.422 (BCF = 264.4)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  5.17E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.051E+008  hours   (8.544E+006 days)
    Half-Life from Model Lake : 2.237E+009  hours   (9.321E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              32.40  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  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       0.00112         3.2          1000       
   Water     8.49            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  2.88            1.3e+004     0          
     Persistence Time: 2.91e+003 hr




                    

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