ChemSpider 2D Image | 2,10-Dihydroxy-3,9-dimethoxy-5,6-dihydroisoquinolino[3,2-a]isoquinolinium | C19H18NO4

2,10-Dihydroxy-3,9-dimethoxy-5,6-dihydroisoquinolino[3,2-a]isoquinolinium

  • Molecular FormulaC19H18NO4
  • Average mass324.350 Da
  • Monoisotopic mass324.123047 Da
  • ChemSpider ID8534330
  • Charge - Charge


More details:






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

2,10-Dihydroxy-3,9-dimethoxy-5,6-dihydroisochinolino[3,2-a]isochinolinium [German] [ACD/IUPAC Name]
2,10-Dihydroxy-3,9-diméthoxy-5,6-dihydroisoquinoléino[3,2-a]isoquinoléinium [French] [ACD/IUPAC Name]
2,10-Dihydroxy-3,9-dimethoxy-5,6-dihydroisoquinolino[3,2-a]isoquinolinium [ACD/IUPAC Name]
Dibenzo[a,g]quinolizinium, 5,6-dihydro-2,10-dihydroxy-3,9-dimethoxy- [ACD/Index Name]
17369-30-1 [RN]
2,10-dihydroxy-3,9-dimethoxy-5,6-dihydroisoquinolino[3,2-a]isoquinolin-7-ium
CHEMBL251229
dehydroscoulerine
Stepharanin
stepharanine
  • Miscellaneous

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

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: -2.65
ACD/LogD (pH 5.5): -2.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.40
ACD/LogD (pH 7.4): -1.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.82
Polar Surface Area: 63 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) =  -2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  630.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.01E-017  (Modified Grain method)
    Subcooled liquid VP: 1.64E-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):  7.75e+005
       log Kow used: -2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.115 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.32E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.658E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.28  (KowWin est)
  Log Kaw used:  -18.867  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.587
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7069
   Biowin2 (Non-Linear Model)     :   0.4564
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5571  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5478  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1660
   Biowin6 (MITI Non-Linear Model):   0.0332
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3533
 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):  2.19E-012 Pa (1.64E-014 mm Hg)
  Log Koa (Koawin est  ): 16.587
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37E+006 
       Octanol/air (Koa) model:  9.48E+003 
   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 = 416.7885 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.477 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    49.410004 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     33.399 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    :  707.9
      Log Koc:  2.850 

 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: -2.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.32E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.176E+017  hours   (1.323E+016 days)
    Half-Life from Model Lake : 3.465E+018  hours   (1.444E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       4.87e-006       0.292        1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 972 hr




                    

Click to predict properties on the Chemicalize site






Advertisement