ChemSpider 2D Image | 6H-Dibenzo(a,g)quinolizine-2,3,10,11-tetrol, 5,8,13,13a-tetrahydro- | C17H17NO4

6H-Dibenzo(a,g)quinolizine-2,3,10,11-tetrol, 5,8,13,13a-tetrahydro-

  • Molecular FormulaC17H17NO4
  • Average mass299.321 Da
  • Monoisotopic mass299.115753 Da
  • ChemSpider ID371589

More details:

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

5,8,13,13a-Tetrahydro-6H-isochinolino[3,2-a]isochinolin-2,3,10,11-tetrol [German] [ACD/IUPAC Name]
5,8,13,13a-Tetrahydro-6H-isoquino[3,2-a]isoquinoline-2,3,10,11-tetrol
5,8,13,13a-Tétrahydro-6H-isoquinoléino[3,2-a]isoquinoléine-2,3,10,11-tétrol [French] [ACD/IUPAC Name]
5,8,13,13a-Tetrahydro-6H-isoquinolino[3,2-a]isoquinoline-2,3,10,11-tetrol [ACD/IUPAC Name]
6H-Dibenzo(a,g)quinolizine-2,3,10,11-tetrol, 5,8,13,13a-tetrahydro-
6H-Dibenzo[a,g]quinolizine-2,3,10,11-tetrol, 5,8,13,13a-tetrahydro- [ACD/Index Name]
2,3,10,11-tetrahydroxyberbine
53905-56-9 [RN]
7,8,12B,13-TETRAHYDRO-5H-6-AZATETRAPHENE-2,3,10,11-TETROL

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

NSC118076 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 565.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.1±3.0 kJ/mol
Flash Point: 345.3±28.8 °C
Index of Refraction: 1.797
Molar Refractivity: 80.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.55
ACD/LogD (pH 5.5): 0.72
ACD/BCF (pH 5.5): 1.04
ACD/KOC (pH 5.5): 15.67
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 15.17
ACD/KOC (pH 7.4): 229.11
Polar Surface Area: 84 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 102.3±5.0 dyne/cm
Molar Volume: 188.8±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-011  (Modified Grain method)
    Subcooled liquid VP: 1.23E-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):  7613
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  628.71 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 :   6.61E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.398E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -21.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9724
   Biowin2 (Non-Linear Model)     :   0.7898
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3587  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1496  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1305
   Biowin6 (MITI Non-Linear Model):   0.0122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6354
 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):  1.64E-007 Pa (1.23E-009 mm Hg)
  Log Koa (Koawin est  ): 23.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.3 
       Octanol/air (Koa) model:  1.17E+011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 188.4828 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.681 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.032E+005
      Log Koc:  5.847 

 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 = 0.922 (BCF = 8.365)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  6.61E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.532E+020  hours   (6.385E+018 days)
    Half-Life from Model Lake : 1.672E+021  hours   (6.966E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       6.04e-014       1.36         1000       
   Water     21.1            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  0.0935          8.1e+003     0          
     Persistence Time: 1.48e+003 hr

Click to predict properties on the Chemicalize site


Advertisement