ChemSpider 2D Image | Dioscorine | C13H19NO2

Dioscorine

  • Molecular FormulaC13H19NO2
  • Average mass221.296 Da
  • Monoisotopic mass221.141586 Da
  • ChemSpider ID10194088
  • defined stereocentres - 3 of 3 defined stereocentres


More details:



Featured data source



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

(1R,2S,4R)-4',5-Dimethylspiro[5-azabicyclo[2.2.2]octane-2,2'-pyran]-6'(3'H)-one [ACD/IUPAC Name]
[1R-(1a,4a,5a)]-2,4'-Dimethylspiro-[2-azabicyclo[2.2.2]octane-5,2'-[2H]pyran]-6'(3'H)-one
3329-91-7 [RN]
Dioscorine
Q4HFK9JJ1M
Spiro[2-azabicyclo[2.2.2]octane-5,2'-[2H]pyran]-6'(3'H)-one, 2,4'-dimethyl-, (1R,4R,5S)- [ACD/Index Name]
UNII:Q4HFK9JJ1M
(1R,4R,7S)-3,4'-dimethyl-2'-spiro[3-azabicyclo[2.2.2]octane-7,6'-5H-pyran]one
(1R,4R,7S)-3,4'-dimethylspiro[3-azabicyclo[2.2.2]octane-7,6'-5H-pyran]-2'-one
4-Hydroxyphenylacetat
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C10142 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 369.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.7±3.0 kJ/mol
Flash Point: 146.5±18.8 °C
Index of Refraction: 1.555
Molar Refractivity: 61.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): -0.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.59
Polar Surface Area: 30 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 42.8±5.0 dyne/cm
Molar Volume: 191.6±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) =  1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000121  (Modified Grain method)
    MP  (exp database):  54.5 deg C
    Subcooled liquid VP: 0.000226 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):  2.407e+004
       log Kow used: 1.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2978.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.464E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (KowWin est)
  Log Kaw used:  -5.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.139
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4272
   Biowin2 (Non-Linear Model)     :   0.4999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3834  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3160  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5108
   Biowin6 (MITI Non-Linear Model):   0.2960
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1550
 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):  0.0301 Pa (0.000226 mm Hg)
  Log Koa (Koawin est  ): 7.139
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.96E-005 
       Octanol/air (Koa) model:  3.38E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00358 
       Mackay model           :  0.0079 
       Octanol/air (Koa) model:  0.00027 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.7936 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.514 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00574 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  948.7
      Log Koc:  2.977 

 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 = 2.201)
       log Kow used: 1.35 (estimated)

 Volatilization from Water:
    Henry LC:  3.98E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.189E+004  hours   (911.9 days)
    Half-Life from Model Lake : 2.389E+005  hours   (9953 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.1             1.67         1000       
   Water     42.3            900          1000       
   Soil      57.5            1.8e+003     1000       
   Sediment  0.0993          8.1e+003     0          
     Persistence Time: 717 hr




                    

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