ChemSpider 2D Image | 3-Hydroxyquinine | C20H24N2O3

3-Hydroxyquinine

  • Molecular FormulaC20H24N2O3
  • Average mass340.416 Da
  • Monoisotopic mass340.178680 Da
  • ChemSpider ID19988260

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3S)-3-Hydroxy Quinine
(8α,9R)-6'-Methoxycinchonan-3,9-diol [ACD/IUPAC Name]
(8α,9R)-6'-Methoxycinchonan-3,9-diol [German] [ACD/IUPAC Name]
(8α,9R)-6'-Méthoxycinchonan-3,9-diol [French] [ACD/IUPAC Name]
3-Hydroxyquinine
78549-61-8 [RN]
Cinchonan-3,9-diol, 6'-methoxy-, (8α,9R)- [ACD/Index Name]
(-)-(3S)-3-Hydroxy quinine
(3S,4R,6S)-3-ethenyl-6-[(R)-hydroxy(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-ol
3-HYDROXY QUININE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4D7695509M [DBID]
53467-23-5; 78549-61-8 [DBID]
UNII:4D7695509M [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 534.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.3±3.0 kJ/mol
Flash Point: 276.9±30.1 °C
Index of Refraction: 1.661
Molar Refractivity: 97.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.19
ACD/LogD (pH 5.5): -0.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.98
ACD/BCF (pH 7.4): 1.75
ACD/KOC (pH 7.4): 24.69
Polar Surface Area: 66 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 63.6±5.0 dyne/cm
Molar Volume: 263.5±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.73E-012  (Modified Grain method)
    Subcooled liquid VP: 2.81E-010 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):  955.3
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38142 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.14E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.749E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -14.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.092
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4869
   Biowin2 (Non-Linear Model)     :   0.0828
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0818  (months      )
   Biowin4 (Primary Survey Model) :   3.1217  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1926
   Biowin6 (MITI Non-Linear Model):   0.0227
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4076
 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):  3.75E-008 Pa (2.81E-010 mm Hg)
  Log Koa (Koawin est  ): 17.092
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  80.1 
       Octanol/air (Koa) model:  3.03E+004 
   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 = 187.2658 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.685 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  950.3
      Log Koc:  2.978 

 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 = 0.343 (BCF = 2.203)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  3.14E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.44E+013  hours   (1.433E+012 days)
    Half-Life from Model Lake : 3.753E+014  hours   (1.564E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       8.64e-007       1.36         1000       
   Water     19.2            1.44e+003    1000       
   Soil      80.7            2.88e+003    1000       
   Sediment  0.099           1.3e+004     0          
     Persistence Time: 2.09e+003 hr

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