ChemSpider 2D Image | 1-Azabicyclo[2.2.2]oct-3-yl[bis(3,4-dimethylphenyl)]methanol | C24H31NO

1-Azabicyclo[2.2.2]oct-3-yl[bis(3,4-dimethylphenyl)]methanol

  • Molecular FormulaC24H31NO
  • Average mass349.509 Da
  • Monoisotopic mass349.240570 Da
  • ChemSpider ID2307672

More details:

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

1-Azabicyclo[2.2.2]oct-3-yl[bis(3,4-dimethylphenyl)]methanol [ACD/IUPAC Name]
1-Azabicyclo[2.2.2]oct-3-yl[bis(3,4-dimethylphenyl)]methanol [German] [ACD/IUPAC Name]
1-Azabicyclo[2.2.2]oct-3-yl[bis(3,4-diméthylphényl)]méthanol [French] [ACD/IUPAC Name]
1-azabicyclo[2.2.2]octan-3-yl-bis(3,4-dimethylphenyl)methanol
1-Azabicyclo[2.2.2]octane-3-methanol, α,α-bis(3,4-dimethylphenyl)- [ACD/Index Name]
(1-Aza-bicyclo[2.2.2]oct-3-yl)-bis-(3,4-dimethyl-phenyl)-methanol
,BIS(3,4-XYLYL)-3-QUINUCLIDINEMETHANOL
3-Quinuclidinemethanol, α,α-bis(3,4-xylyl)-
5-21-04-00182 [Beilstein]
57734-80-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1549781 [DBID]
ChemDiv3_015576 [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: 487.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.4±3.0 kJ/mol
    Flash Point: 230.0±26.0 °C
    Index of Refraction: 1.611
    Molar Refractivity: 108.3±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.47
    ACD/LogD (pH 5.5): 2.05
    ACD/BCF (pH 5.5): 3.84
    ACD/KOC (pH 5.5): 12.05
    ACD/LogD (pH 7.4): 2.40
    ACD/BCF (pH 7.4): 8.69
    ACD/KOC (pH 7.4): 27.27
    Polar Surface Area: 23 Å2
    Polarizability: 42.9±0.5 10-24cm3
    Surface Tension: 49.5±5.0 dyne/cm
    Molar Volume: 312.0±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) =  6.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.68E-011  (Modified Grain method)
    Subcooled liquid VP: 5.23E-009 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):  0.3547
       log Kow used: 6.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.81477 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 :   1.03E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.255E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.15  (KowWin est)
  Log Kaw used:  -9.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.526
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4106
   Biowin2 (Non-Linear Model)     :   0.0268
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6605  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6279  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0062
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1538
 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):  6.97E-007 Pa (5.23E-009 mm Hg)
  Log Koa (Koawin est  ): 15.526
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.3 
       Octanol/air (Koa) model:  824 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.8201 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.531 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.089E+005
      Log Koc:  5.320 

 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 = 4.036 (BCF = 1.087e+004)
       log Kow used: 6.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.063E+008  hours   (4.428E+006 days)
    Half-Life from Model Lake : 1.159E+009  hours   (4.83E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.70  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.93  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       0.00193         3.06         1000       
   Water     1.09            4.32e+003    1000       
   Soil      56.9            8.64e+003    1000       
   Sediment  42              3.89e+004    0          
     Persistence Time: 1.27e+004 hr

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