ChemSpider 2D Image | Dimethoxyalizarin | C16H12O4

Dimethoxyalizarin

  • Molecular FormulaC16H12O4
  • Average mass268.264 Da
  • Monoisotopic mass268.073547 Da
  • ChemSpider ID3427200

More details:

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

1,2-Dimethoxy-9,10-anthrachinon [German] [ACD/IUPAC Name]
1,2-Dimethoxy-9,10-anthraquinone [ACD/IUPAC Name]
1,2-Diméthoxy-9,10-anthraquinone [French] [ACD/IUPAC Name]
1,2-dimethoxyanthra-9,10-quinone
1,2-Dimethoxyanthracene-9,10-dione
1,2-Dimethoxy-anthraquinone
6003-12-9 [RN]
9,10-Anthracenedione, 1,2-dimethoxy- [ACD/Index Name]
Dimethoxyalizarin
[6003-12-9] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6003129 [DBID]
AE-562/12222209 [DBID]
MLS000539179 [DBID]
SMR000162745 [DBID]
ZINC04127831 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 462.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.3±3.0 kJ/mol
    Flash Point: 207.9±28.8 °C
    Index of Refraction: 1.612
    Molar Refractivity: 72.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.31
    ACD/LogD (pH 5.5): 3.14
    ACD/BCF (pH 5.5): 142.41
    ACD/KOC (pH 5.5): 1210.91
    ACD/LogD (pH 7.4): 3.14
    ACD/BCF (pH 7.4): 142.41
    ACD/KOC (pH 7.4): 1210.91
    Polar Surface Area: 53 Å2
    Polarizability: 28.6±0.5 10-24cm3
    Surface Tension: 50.5±3.0 dyne/cm
    Molar Volume: 207.1±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-007  (Modified Grain method)
    Subcooled liquid VP: 4.51E-006 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):  4.061
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.38513 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.521E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -9.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.333
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8973
   Biowin2 (Non-Linear Model)     :   0.9421
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4451  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5705  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5901
   Biowin6 (MITI Non-Linear Model):   0.4633
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3234
 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):  0.000601 Pa (4.51E-006 mm Hg)
  Log Koa (Koawin est  ): 12.333
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00499 
       Octanol/air (Koa) model:  0.528 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.153 
       Mackay model           :  0.285 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.5557 E-12 cm3/molecule-sec
      Half-Life =     1.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.432 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.219 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  98.07
      Log Koc:  1.992 

 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 = 0.762 (BCF = 5.779)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.639E+007  hours   (3.6E+006 days)
    Half-Life from Model Lake : 9.425E+008  hours   (3.927E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       0.000104        26.9         1000       
   Water     12.9            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.287           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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