ChemSpider 2D Image | 8-Hydroxy-9-methoxy-6-methyl-11,12-dihydro[1,3]dioxolo[4,5-h]isoquinolino[2,1-b]isoquinolin-13-ium | C20H18NO4

8-Hydroxy-9-methoxy-6-methyl-11,12-dihydro[1,3]dioxolo[4,5-h]isoquinolino[2,1-b]isoquinolin-13-ium

  • Molecular FormulaC20H18NO4
  • Average mass336.361 Da
  • Monoisotopic mass336.123047 Da
  • ChemSpider ID8149793

  • Charge - Charge

More details:

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

8-Hydroxy-9-methoxy-6-methyl-11,12-dihydro[1,3]dioxolo[4,5-h]isochinolino[2,1-b]isochinolin-13-ium [German] [ACD/IUPAC Name]
8-Hydroxy-9-méthoxy-6-méthyl-11,12-dihydro[1,3]dioxolo[4,5-h]isoquinoléino[2,1-b]isoquinoléin-13-ium [French] [ACD/IUPAC Name]
8-Hydroxy-9-methoxy-6-methyl-11,12-dihydro[1,3]dioxolo[4,5-h]isoquinolino[2,1-b]isoquinolin-13-ium [ACD/IUPAC Name]
Benzo[a]-1,3-benzodioxolo[4,5-g]quinolizinium, 11,12-dihydro-8-hydroxy-9-methoxy-6-methyl- [ACD/Index Name]

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: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.30
ACD/LogD (pH 5.5): -1.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.01
ACD/LogD (pH 7.4): -1.57
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.64
Polar Surface Area: 52 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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-011  (Modified Grain method)
    Subcooled liquid VP: 2.77E-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):  0.0425
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0092052 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.33E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.781E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -12.752  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.592
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2083
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1882  (months      )
   Biowin4 (Primary Survey Model) :   3.4964  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4281
   Biowin6 (MITI Non-Linear Model):   0.1896
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1605
 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):  3.69E-007 Pa (2.77E-009 mm Hg)
  Log Koa (Koawin est  ): 17.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.12 
       Octanol/air (Koa) model:  9.59E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 228.2093 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.562 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    :  6.422E+005
      Log Koc:  5.808 

 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 = 3.029 (BCF = 1069)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  4.33E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.48E+011  hours   (1.033E+010 days)
    Half-Life from Model Lake : 2.705E+012  hours   (1.127E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.36  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       8.01e-006       1.12         1000       
   Water     6.74            1.44e+003    1000       
   Soil      78.8            2.88e+003    1000       
   Sediment  14.4            1.3e+004     0          
     Persistence Time: 3.33e+003 hr

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