ChemSpider 2D Image | quifenadine | C20H23NO

quifenadine

  • Molecular FormulaC20H23NO
  • Average mass293.403 Da
  • Monoisotopic mass293.177979 Da
  • ChemSpider ID59041

More details:

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

(1-Aza-bicyclo[2.2.2]oct-3-yl)-diphenyl-methanol
10447-38-8 [RN]
10447-39-9 [RN]
1-Azabicyclo[2.2.2]oct-3-yl(diphenyl)methanol [ACD/IUPAC Name]
1-Azabicyclo[2.2.2]oct-3-yl(diphenyl)methanol [German] [ACD/IUPAC Name]
1-Azabicyclo[2.2.2]oct-3-yl(diphényl)méthanol [French] [ACD/IUPAC Name]
1-Azabicyclo[2.2.2]octane-3-methanol, α,α-diphenyl- [ACD/Index Name]
a-(3-quinuclidinyl)benzhydrol
a,a-diphenyl-1-azabicyclo[2.2.2]octane-3-methanol
a,a-Diphenyl-3-quinuclidinemethanol
More...

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

4714 [DBID]
UNII:W9A18RJ49B [DBID]
W9A18RJ49B [DBID]
BAS 05044502 [DBID]
BRN 1542055 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 430.2±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.3±3.0 kJ/mol
Flash Point: 208.0±23.2 °C
Index of Refraction: 1.641
Molar Refractivity: 89.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.21
ACD/LogD (pH 7.4): 0.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.11
Polar Surface Area: 23 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 53.8±5.0 dyne/cm
Molar Volume: 249.1±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.61E-009  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  56.48
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  86.394 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.98E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.518E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -9.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4748
   Biowin2 (Non-Linear Model)     :   0.1816
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1279  (months      )
   Biowin4 (Primary Survey Model) :   2.9928  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0277
   Biowin6 (MITI Non-Linear Model):   0.0139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6121
 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):  1.67E-005 Pa (1.25E-007 mm Hg)
  Log Koa (Koawin est  ): 13.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.18 
       Octanol/air (Koa) model:  7.85 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.867 
       Mackay model           :  0.935 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.3729 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.994 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.901 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.913E+004
      Log Koc:  4.464 

 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 = 2.351 (BCF = 224.3)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  6.98E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.437E+008  hours   (5.987E+006 days)
    Half-Life from Model Lake : 1.567E+009  hours   (6.531E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       0.000287        3.99         1000       
   Water     8.55            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.33            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

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