ChemSpider 2D Image | (-)-Pukateine | C18H17NO3

(-)-Pukateine

  • Molecular FormulaC18H17NO3
  • Average mass295.332 Da
  • Monoisotopic mass295.120850 Da
  • ChemSpider ID390793
  • defined stereocentres - 1 of 1 defined stereocentres


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

(-)-Pukateine
(7aR)-7-Methyl-6,7,7a,8-tetrahydro-5H-[1,3]benzodioxolo[6,5,4-de]benzo[g]chinolin-12-ol [German] [ACD/IUPAC Name]
(7aR)-7-Méthyl-6,7,7a,8-tétrahydro-5H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinoléin-12-ol [French] [ACD/IUPAC Name]
(7aR)-7-Methyl-6,7,7a,8-tetrahydro-5H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinolin-12-ol [ACD/IUPAC Name]
(R)-11-hydroxy-1,2-methylenedioxyaporphine
(R)-6,7,7a,8-Tetrahydro-7-methyl-5H-benzo[g]-1,3-benzodioxolo[6,5,4-de]quinolin-12-ol
5H-1,3-Benzodioxolo[6,5,4-de]benzo[g]quinolin-12-ol, 6,7,7a,8-tetrahydro-7-methyl-, (7aR)- [ACD/Index Name]
81-67-4 [RN]
Pukateine [Wiki]
22150-86-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C09613 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 486.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 247.8±28.7 °C
Index of Refraction: 1.676
Molar Refractivity: 82.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 4.85
ACD/KOC (pH 5.5): 34.75
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 151.64
ACD/KOC (pH 7.4): 1086.05
Polar Surface Area: 42 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 57.2±3.0 dyne/cm
Molar Volume: 218.4±3.0 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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-009  (Modified Grain method)
    Subcooled liquid VP: 1.2E-007 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):  56.99
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.316 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.48E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.684E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -12.577  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.897
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8907
   Biowin2 (Non-Linear Model)     :   0.9590
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0821  (months      )
   Biowin4 (Primary Survey Model) :   3.1905  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1549
   Biowin6 (MITI Non-Linear Model):   0.0618
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7138
 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):  1.6E-005 Pa (1.2E-007 mm Hg)
  Log Koa (Koawin est  ): 15.897
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.188 
       Octanol/air (Koa) model:  1.94E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.871 
       Mackay model           :  0.938 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 260.5548 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.557 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.904 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.718E+004
      Log Koc:  4.674 

 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 = 1.859 (BCF = 72.32)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  6.48E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.553E+011  hours   (6.47E+009 days)
    Half-Life from Model Lake : 1.694E+012  hours   (7.058E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       3.25e-007       0.985        1000       
   Water     9.59            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.525           1.3e+004     0          
     Persistence Time: 2.79e+003 hr




                    

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