ChemSpider 2D Image | Sequifenadine | C22H27NO

Sequifenadine

  • Molecular FormulaC22H27NO
  • Average mass321.456 Da
  • Monoisotopic mass321.209259 Da
  • ChemSpider ID38810

More details:

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

1-Azabicyclo[2.2.2]oct-3-yl[bis(2-methylphenyl)]methanol [ACD/IUPAC Name]
1-Azabicyclo[2.2.2]oct-3-yl[bis(2-methylphenyl)]methanol [German] [ACD/IUPAC Name]
1-Azabicyclo[2.2.2]oct-3-yl[bis(2-méthylphényl)]méthanol [French] [ACD/IUPAC Name]
1-Azabicyclo[2.2.2]octane-3-methanol, α,α-bis(2-methylphenyl)- [ACD/Index Name]
2,2'-Dimethyl-a-(3-quinuclidinyl)benzhydrol
57734-69-7 [RN]
a,a-Di-o-tolyl-3-quinuclidinemethanol
C7Q3TBR3FP
Sequifenadina [Spanish] [INN]
Sequifenadine [INN]
More...

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

6039 [DBID]
BRN 1548429 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 455.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.3±3.0 kJ/mol
Flash Point: 215.1±26.0 °C
Index of Refraction: 1.624
Molar Refractivity: 99.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 1.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.38
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 1.62
ACD/KOC (pH 7.4): 7.58
Polar Surface Area: 23 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 51.4±5.0 dyne/cm
Molar Volume: 280.6±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) =  5.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.01E-010  (Modified Grain method)
    Subcooled liquid VP: 2.58E-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):  4.493
       log Kow used: 5.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.4221 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 :   8.50E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.541E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.06  (KowWin est)
  Log Kaw used:  -9.459  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.519
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3147
   Biowin2 (Non-Linear Model)     :   0.0128
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8722  (months      )
   Biowin4 (Primary Survey Model) :   2.8054  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0108
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6012
 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):  3.44E-006 Pa (2.58E-008 mm Hg)
  Log Koa (Koawin est  ): 14.519
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.872 
       Octanol/air (Koa) model:  81.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.2666 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.880 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.964E+004
      Log Koc:  4.901 

 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 = 3.194 (BCF = 1562)
       log Kow used: 5.06 (estimated)

 Volatilization from Water:
    Henry LC:  8.5E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.235E+008  hours   (5.146E+006 days)
    Half-Life from Model Lake : 1.347E+009  hours   (5.614E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              79.52  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.83  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       0.00132         3.76         1000       
   Water     5.96            1.44e+003    1000       
   Soil      73.3            2.88e+003    1000       
   Sediment  20.7            1.3e+004     0          
     Persistence Time: 3.54e+003 hr

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