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Search term: MF = 'C_{20}H_{22}NO_{4}'
ChemSpider 2D Image | 9-Hydroxy-10-methoxy-7-methyl-5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium | C20H22NO4

9-Hydroxy-10-methoxy-7-methyl-5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium

  • Molecular FormulaC20H22NO4
  • Average mass340.392 Da
  • Monoisotopic mass340.154327 Da
  • ChemSpider ID9829822

  • Charge - Charge

More details:

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6H-1,3-Benzodioxolo[5,6-a]benzo[g]quinolizinium, 5,8,13,13a-tetrahydro-9-hydroxy-10-methoxy-7-methyl- [ACD/Index Name]
9-Hydroxy-10-methoxy-7-methyl-5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isochinolino[3,2-a]isochinolin-7-ium [German] [ACD/IUPAC Name]
9-Hydroxy-10-méthoxy-7-méthyl-5,8,13,13a-tétrahydro-6H-[1,3]dioxolo[4,5-g]isoquinoléino[3,2-a]isoquinoléin-7-ium [French] [ACD/IUPAC Name]
9-Hydroxy-10-methoxy-7-methyl-5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium [ACD/IUPAC Name]
escholidine perchlorate

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: -1.29
ACD/LogD (pH 5.5): -1.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.11
ACD/LogD (pH 7.4): -1.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.20
Polar Surface Area: 48 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) =  0.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.13E-015  (Modified Grain method)
    Subcooled liquid VP: 2.62E-012 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):  1834
       log Kow used: 0.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.062954 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.61E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.497E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.69  (KowWin est)
  Log Kaw used:  -20.725  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.415
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2064
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1792  (months      )
   Biowin4 (Primary Survey Model) :   3.4906  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2364
   Biowin6 (MITI Non-Linear Model):   0.1533
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0144
 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):  3.49E-010 Pa (2.62E-012 mm Hg)
  Log Koa (Koawin est  ): 21.415
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.59E+003 
       Octanol/air (Koa) model:  6.38E+008 
   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 = 191.1759 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.671 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.851E+005
      Log Koc:  5.268 

 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: 0.69 (estimated)

 Volatilization from Water:
    Henry LC:  4.61E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.343E+019  hours   (9.763E+017 days)
    Half-Life from Model Lake : 2.556E+020  hours   (1.065E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.18e-010       1.34         1000       
   Water     46.2            1.44e+003    1000       
   Soil      53.7            2.88e+003    1000       
   Sediment  0.0942          1.3e+004     0          
     Persistence Time: 1.23e+003 hr

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