ChemSpider 2D Image | Doxanthrine | C16H15NO3

Doxanthrine

  • Molecular FormulaC16H15NO3
  • Average mass269.295 Da
  • Monoisotopic mass269.105194 Da
  • ChemSpider ID13112900
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(6aS,12bR)-6a,7,8,12b-Tetrahydro-6H-chromeno[3,4-c]isochinolin-2,3-diol [German] [ACD/IUPAC Name]
(6aS,12bR)-6a,7,8,12b-Tétrahydro-6H-chroméno[3,4-c]isoquinoléine-2,3-diol [French] [ACD/IUPAC Name]
(6aS,12bR)-6a,7,8,12b-Tetrahydro-6H-chromeno[3,4-c]isoquinoline-2,3-diol [ACD/IUPAC Name]
6H-[1]Benzopyrano[3,4-c]isoquinoline-2,3-diol, 6a,7,8,12b-tetrahydro-, (6aS,12bR)- [ACD/Index Name]
Doxanthrine [Wiki]
(6aR,12bS)-(+)-2,3-dihydroxy-6a,7,8,12b-tetrahydro-6H-chromeno[3,4-c]isoquinoline
CHEMBL387250

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

Density: 1.3±0.1 g/cm3
Boiling Point: 486.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 248.1±28.7 °C
Index of Refraction: 1.658
Molar Refractivity: 74.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): 0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.39
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 8.50
ACD/KOC (pH 7.4): 113.91
Polar Surface Area: 62 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 60.4±3.0 dyne/cm
Molar Volume: 202.0±3.0 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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.66E-010  (Modified Grain method)
    Subcooled liquid VP: 4.24E-008 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):  2.619e+004
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4605 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 :   1.49E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.307E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -15.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.895
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1914
   Biowin2 (Non-Linear Model)     :   0.9929
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6083  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5904  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2840
   Biowin6 (MITI Non-Linear Model):   0.0938
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6110
 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):  5.65E-006 Pa (4.24E-008 mm Hg)
  Log Koa (Koawin est  ): 16.895
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.531 
       Octanol/air (Koa) model:  1.93E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.95 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 359.0310 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.450 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.116E+004
      Log Koc:  4.909 

 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 = 0.594 (BCF = 3.93)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.448E+013  hours   (2.687E+012 days)
    Half-Life from Model Lake : 7.035E+014  hours   (2.931E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       4.3e-009        0.715        1000       
   Water     29.3            900          1000       
   Soil      70.6            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.26e+003 hr




                    

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