ChemSpider 2D Image | Dermocybin | C16H12O7

Dermocybin

  • Molecular FormulaC16H12O7
  • Average mass316.262 Da
  • Monoisotopic mass316.058289 Da
  • ChemSpider ID65581

More details:






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

Dermocybin
1,3,4,5-Tetrahydroxy-2-methoxy-7-methyl-9,10-anthracenedione
1,3,4,5-Tetrahydroxy-2-methoxy-7-methyl-9,10-anthrachinon [German] [ACD/IUPAC Name]
1,3,4,5-Tetrahydroxy-2-methoxy-7-methyl-9,10-anthraquinone [ACD/IUPAC Name]
1,3,4,5-Tétrahydroxy-2-méthoxy-7-méthyl-9,10-anthraquinone [French] [ACD/IUPAC Name]
262A24QZT8
7229-69-8 [RN]
9,10-Anthracenedione, 1,3,4,5-tetrahydroxy-2-methoxy-7-methyl- [ACD/Index Name]
Anthraquinone, 1,3,4,5-tetrahydroxy-2-methoxy-7-methyl-
1,3,4,5-TETRAHYDROXY-2-METHOXY-7-METHYL-9,10-DIHYDROANTHRACENE-9,10-DIONE
More...

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

NCI60_002067 [DBID]
NSC 257450 [DBID]
NSC257450 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 600.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.6±3.0 kJ/mol
Flash Point: 228.1±25.0 °C
Index of Refraction: 1.738
Molar Refractivity: 77.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.40
ACD/LogD (pH 5.5): 4.32
ACD/BCF (pH 5.5): 1038.18
ACD/KOC (pH 5.5): 4566.95
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 8.52
ACD/KOC (pH 7.4): 37.46
Polar Surface Area: 124 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 88.8±3.0 dyne/cm
Molar Volume: 193.1±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-013  (Modified Grain method)
    Subcooled liquid VP: 4.33E-011 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):  0.8696
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.47 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.85E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.283E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -14.703  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.833
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2605
   Biowin2 (Non-Linear Model)     :   0.9832
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5478  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5143  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5172
   Biowin6 (MITI Non-Linear Model):   0.2508
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0890
 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):  5.77E-009 Pa (4.33E-011 mm Hg)
  Log Koa (Koawin est  ): 18.833
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  520 
       Octanol/air (Koa) model:  1.67E+006 
   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 = 165.2966 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.776 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1667
      Log Koc:  3.222 

 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 = 1.638 (BCF = 43.41)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  4.85E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.147E+013  hours   (8.945E+011 days)
    Half-Life from Model Lake : 2.342E+014  hours   (9.758E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       1.08e-005       1.55         1000       
   Water     10.8            900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  3.44            8.1e+003     0          
     Persistence Time: 1.91e+003 hr




                    

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