ChemSpider 2D Image | (2S,4S)-2-(4-Biphenylyl)-2-hydroxy-4-methyl-3-oxa-6-azoniaspiro[5.5]undecane | C22H28NO2

(2S,4S)-2-(4-Biphenylyl)-2-hydroxy-4-methyl-3-oxa-6-azoniaspiro[5.5]undecane

  • Molecular FormulaC22H28NO2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5306971

  • Charge - Charge

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,4S)-2-(4-Biphenylyl)-2-hydroxy-4-methyl-3-oxa-6-azoniaspiro[5.5]undecan [German] [ACD/IUPAC Name]
(2S,4S)-2-(4-Biphenylyl)-2-hydroxy-4-methyl-3-oxa-6-azoniaspiro[5.5]undecane [ACD/IUPAC Name]
(2S,4S)-2-(4-Biphénylyl)-2-hydroxy-4-méthyl-3-oxa-6-azoniaspiro[5.5]undécane [French] [ACD/IUPAC Name]
3-Oxa-6-azoniaspiro[5.5]undecane, 2-[1,1'-biphenyl]-4-yl-2-hydroxy-4-methyl-, (2S,4S)- [ACD/Index Name]

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

ZINC00162689 [DBID]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-016  (Modified Grain method)
    Subcooled liquid VP: 5.87E-014 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):  56.72
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4997 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.88E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.068E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (KowWin est)
  Log Kaw used:  -18.440  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.910
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1832
   Biowin2 (Non-Linear Model)     :   0.0058
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2524  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2011  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0101
   Biowin6 (MITI Non-Linear Model):   0.0168
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7140
 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):  7.83E-012 Pa (5.87E-014 mm Hg)
  Log Koa (Koawin est  ): 20.910
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.83E+005 
       Octanol/air (Koa) model:  2E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.0071 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.442 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5884
      Log Koc:  3.770 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  8.88E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.213E+017  hours   (5.054E+015 days)
    Half-Life from Model Lake : 1.323E+018  hours   (5.514E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  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       2.06e-006       2.88         1000       
   Water     16.3            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  0.127           8.1e+003     0          
     Persistence Time: 1.64e+003 hr

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