ChemSpider 2D Image | pessoine | C18H19NO4

pessoine

  • Molecular FormulaC18H19NO4
  • Average mass313.348 Da
  • Monoisotopic mass313.131409 Da
  • ChemSpider ID158247

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(13aS)-3-Methoxy-5,8,13,13a-tetrahydro-6H-isochinolino[3,2-a]isochinolin-2,10,11-triol [German] [ACD/IUPAC Name]
(13aS)-3-Méthoxy-5,8,13,13a-tétrahydro-6H-isoquinoléino[3,2-a]isoquinoléine-2,10,11-triol [French] [ACD/IUPAC Name]
(13aS)-3-Methoxy-5,8,13,13a-tetrahydro-6H-isoquinolino[3,2-a]isoquinoline-2,10,11-triol [ACD/IUPAC Name]
6H-Dibenzo(a,g)quinolizine-2,10,11-triol, 5,8,13,13a-tetrahydro-3-methoxy-, (S)-
6H-Dibenzo[a,g]quinolizine-2,10,11-triol, 5,8,13,13a-tetrahydro-3-methoxy-, (13aS)- [ACD/Index Name]
pessoine
88668-29-5 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL463752/

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

Density: 1.5±0.1 g/cm3
Boiling Point: 537.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.5±3.0 kJ/mol
Flash Point: 279.0±30.1 °C
Index of Refraction: 1.730
Molar Refractivity: 85.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 0.88
ACD/BCF (pH 5.5): 1.29
ACD/KOC (pH 5.5): 17.25
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 22.65
ACD/KOC (pH 7.4): 301.67
Polar Surface Area: 73 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 82.3±5.0 dyne/cm
Molar Volume: 213.7±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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.5E-011  (Modified Grain method)
    Subcooled liquid VP: 2.61E-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):  3458
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  495.5 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 :   3.76E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.173E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -18.813  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.223
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9818
   Biowin2 (Non-Linear Model)     :   0.9216
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2132  (months      )
   Biowin4 (Primary Survey Model) :   3.1668  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0409
   Biowin6 (MITI Non-Linear Model):   0.0189
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6177
 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):  3.48E-007 Pa (2.61E-009 mm Hg)
  Log Koa (Koawin est  ): 21.223
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.62 
       Octanol/air (Koa) model:  4.1E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.8927 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.091E+005
      Log Koc:  5.490 

 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 = 1.157 (BCF = 14.37)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  3.76E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.756E+017  hours   (1.149E+016 days)
    Half-Life from Model Lake : 3.007E+018  hours   (1.253E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  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       1.02e-011       1.26         1000       
   Water     15.8            1.44e+003    1000       
   Soil      84.1            2.88e+003    1000       
   Sediment  0.115           1.3e+004     0          
     Persistence Time: 2.29e+003 hr

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