ChemSpider 2D Image | 3,9-Dihydroxy-2,10-dimethoxy-7-methyl-5,8,13,13a-tetrahydro-6H-isoquinolino[3,2-a]isoquinolinium | C20H24NO4

3,9-Dihydroxy-2,10-dimethoxy-7-methyl-5,8,13,13a-tetrahydro-6H-isoquinolino[3,2-a]isoquinolinium

  • Molecular FormulaC20H24NO4
  • Average mass342.408 Da
  • Monoisotopic mass342.169983 Da
  • ChemSpider ID33226

  • Charge - Charge

More details:

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

3,9-Dihydroxy-2,10-dimethoxy-7-methyl-5,8,13,13a-tetrahydro-6H-isochinolino[3,2-a]isochinolinium [German] [ACD/IUPAC Name]
3,9-Dihydroxy-2,10-diméthoxy-7-méthyl-5,8,13,13a-tétrahydro-6H-isoquinoléino[3,2-a]isoquinoléinium [French] [ACD/IUPAC Name]
3,9-Dihydroxy-2,10-dimethoxy-7-methyl-5,8,13,13a-tetrahydro-6H-isoquinolino[3,2-a]isoquinolinium [ACD/IUPAC Name]
6H-Dibenzo[a,g]quinolizinium, 5,8,13,13a-tetrahydro-3,9-dihydroxy-2,10-dimethoxy-7-methyl- [ACD/Index Name]
Stephonine

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -2.19
ACD/LogD (pH 5.5): -1.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.00
ACD/LogD (pH 7.4): -1.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.84
Polar Surface Area: 59 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-017  (Modified Grain method)
    Subcooled liquid VP: 1.07E-014 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):  3.156e+004
       log Kow used: -0.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.004 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.584E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.77  (KowWin est)
  Log Kaw used:  -21.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.324
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6983
   Biowin2 (Non-Linear Model)     :   0.3938
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5172  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5217  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1300
   Biowin6 (MITI Non-Linear Model):   0.0394
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4927
 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):  1.43E-012 Pa (1.07E-014 mm Hg)
  Log Koa (Koawin est  ): 20.324
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E+006 
       Octanol/air (Koa) model:  5.18E+007 
   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 = 426.8900 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.040 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   410.844971 E-17 cm3/molecule-sec
      Half-Life =     0.003 Days (at 7E11 mol/cm3)
      Half-Life =      4.017 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  423.7
      Log Koc:  2.627 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   5.5E+019  hours   (2.291E+018 days)
    Half-Life from Model Lake :     6E+020  hours   (2.5E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.51e-008       0.0602       1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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