ChemSpider 2D Image | (8alpha,9R)-6'-Methoxycinchonan-9-ol | C20H24N2O2

(8α,9R)-6'-Methoxycinchonan-9-ol

  • Molecular FormulaC20H24N2O2
  • Average mass324.417 Da
  • Monoisotopic mass324.183777 Da
  • ChemSpider ID8231
  • defined stereocentres - 3 of 4 defined stereocentres


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

(8α,9R)-6'-Methoxycinchonan-9-ol [ACD/IUPAC Name]
(8α,9R)-6'-Methoxycinchonan-9-ol [German] [ACD/IUPAC Name]
(8α,9R)-6'-Méthoxycinchonan-9-ol [French] [ACD/IUPAC Name]
572-59-8 [RN]
Cinchonan-9-ol, 6'-methoxy-, (8α,9R)- [ACD/Index Name]
(1R)-(6-methoxyquinolin-4-yl)((2S,5R)-5-vinylquinuclidin-2-yl)methanol
(6-Methoxy-4-quinolyl)(5-vinyl-1-azabicyclo[2.2.2]oct-2-yl)methanol
(8a,9R)-6?-Methoxycinchonan-9-ol
(8a,9R)-6'-methoxycinchonan-9-ol
(8a,9R)-6'-Methoxycinchonan-9-ol|(-)-Quinine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

145904_ALDRICH [DBID]
22620_FLUKA [DBID]
CCRIS 5755 [DBID]
HSDB 2501 [DBID]
NSC 192949 [DBID]
NSC 5362 [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: 495.9±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 80.4±3.0 kJ/mol
    Flash Point: 253.7±27.3 °C
    Index of Refraction: 1.638
    Molar Refractivity: 95.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.44
    ACD/LogD (pH 5.5): -0.07
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.17
    ACD/BCF (pH 7.4): 1.66
    ACD/KOC (pH 7.4): 14.97
    Polar Surface Area: 46 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 56.0±5.0 dyne/cm
    Molar Volume: 266.4±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) =  3.29
        Log Kow (Exper. database match) =  3.44
           Exper. Ref:  Hansch,C et al. (1995)
        Log Kow (Exper. database match) =  3.44
           Exper. Ref:  Hansch,C et al. (1995)
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  450.64  (Adapted Stein & Brown method)
        Melting Pt (deg C):  189.54  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.5E-011  (Modified Grain method)
        MP  (exp database):  195 deg C
        Subcooled liquid VP: 5.82E-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):  103.6
           log Kow used: 3.44 (expkow database)
           no-melting pt equation used
         Water Sol (Exper. database match) =  140 mg/L (25 deg C)
            Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
         Water Sol (Exper. database match) =  500 mg/L (15 deg C)
            Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2451.5 mg/L
        Wat Sol (Exper. database match) =  140.00
           Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
        Wat Sol (Exper. database match) =  500.00
           Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Benzyl Alcohols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.58E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.914E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.44  (exp database)
      Log Kaw used:  -13.455  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.895
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6785
       Biowin2 (Non-Linear Model)     :   0.3882
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3293  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.2982  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1851
       Biowin6 (MITI Non-Linear Model):   0.0213
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.0339
     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):  7.76E-007 Pa (5.82E-009 mm Hg)
      Log Koa (Koawin est  ): 16.895
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.87 
           Octanol/air (Koa) model:  1.93E+004 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.993 
           Mackay model           :  0.997 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 160.1943 E-12 cm3/molecule-sec
          Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.801 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
          Half-Life =     0.955 Days (at 7E11 mol/cm3)
          Half-Life =     22.920 Hrs
       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    :  2.057E+004
          Log Koc:  4.313 
    
     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 = 1.299 (BCF = 19.9)
           log Kow used: 3.44 (expkow database)
    
     Volatilization from Water:
        Henry LC:  8.58E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.229E+012  hours   (5.121E+010 days)
        Half-Life from Model Lake : 1.341E+013  hours   (5.587E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:              11.74  percent
        Total biodegradation:        0.17  percent
        Total sludge adsorption:    11.56  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       1.43e-006       1.5          1000       
       Water     11.7            900          1000       
       Soil      87.6            1.8e+003     1000       
       Sediment  0.736           8.1e+003     0          
         Persistence Time: 1.83e+003 hr
    
    
    
    
                        

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