ChemSpider 2D Image | obtusifolin | C16H12O5

obtusifolin

  • Molecular FormulaC16H12O5
  • Average mass284.263 Da
  • Monoisotopic mass284.068481 Da
  • ChemSpider ID2340759

More details:

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

2,8-Dihydroxy-1-methoxy-3-methyl-9,10-anthracenedione
2,8-Dihydroxy-1-methoxy-3-methyl-9,10-anthrachinon [German] [ACD/IUPAC Name]
2,8-Dihydroxy-1-methoxy-3-methyl-9,10-anthraquinone [ACD/IUPAC Name]
2,8-Dihydroxy-1-méthoxy-3-méthyl-9,10-anthraquinone [French] [ACD/IUPAC Name]
477-85-0 [RN]
9,10-Anthracenedione, 2,8-dihydroxy-1-methoxy-3-methyl- [ACD/Index Name]
Anthraquinone, 2,8-dihydroxy-1-methoxy-3-methyl-
obtusifolin
1,7-Dihydroxy-8-methoxy-6-methyl-9,10-anthraquinone
2,8-DIHYDROXY-1-METHOXY-3-METHYL-9,10-DIHYDROANTHRACENE-9,10-DIONE
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 528.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.3±3.0 kJ/mol
    Flash Point: 202.2±23.6 °C
    Index of Refraction: 1.678
    Molar Refractivity: 73.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.18
    ACD/LogD (pH 5.5): 3.73
    ACD/BCF (pH 5.5): 391.78
    ACD/KOC (pH 5.5): 2433.52
    ACD/LogD (pH 7.4): 2.64
    ACD/BCF (pH 7.4): 32.12
    ACD/KOC (pH 7.4): 199.53
    Polar Surface Area: 84 Å2
    Polarizability: 29.3±0.5 10-24cm3
    Surface Tension: 67.4±3.0 dyne/cm
    Molar Volume: 196.2±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.27E-011  (Modified Grain method)
    Subcooled liquid VP: 4.82E-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):  4.294
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.494 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.83E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.333E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -12.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.467
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0441
   Biowin2 (Non-Linear Model)     :   0.9375
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5058  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4811  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5003
   Biowin6 (MITI Non-Linear Model):   0.2876
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4413
 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):  6.43E-007 Pa (4.82E-009 mm Hg)
  Log Koa (Koawin est  ): 16.467
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.67 
       Octanol/air (Koa) model:  7.19E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.9010 E-12 cm3/molecule-sec
      Half-Life =     0.370 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.441 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  610
      Log Koc:  2.785 

 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 = 1.181 (BCF = 15.16)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.83E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.488E+011  hours   (1.453E+010 days)
    Half-Life from Model Lake : 3.805E+012  hours   (1.586E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       5.08e-006       8.88         1000       
   Water     11.6            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.899           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement