ChemSpider 2D Image | Dehydrorabelomycin | C19H12O5

Dehydrorabelomycin

  • Molecular FormulaC19H12O5
  • Average mass320.296 Da
  • Monoisotopic mass320.068481 Da
  • ChemSpider ID391899

More details:

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

1,6,8-Trihydroxy-3-methyl-7,12-tetraphendion [German] [ACD/IUPAC Name]
1,6,8-Trihydroxy-3-methyl-7,12-tetraphenedione [ACD/IUPAC Name]
1,6,8-Trihydroxy-3-méthyl-7,12-tétraphènedione [French] [ACD/IUPAC Name]
Benz[a]anthracene-7,12-dione, 1,6,8-trihydroxy-3-methyl- [ACD/Index Name]
Dehydrorabelomycin
1,6,8-TRIHYDROXY-3-METHYL-7,12-DIHYDROTETRAPHENE-7,12-DIONE
1,6,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione
1,6,8-trihydroxy-3-methyltetraphene-7,12-dione
30954-70-2 [RN]

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

C12390 [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: 609.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.9±3.0 kJ/mol
Flash Point: 336.6±26.6 °C
Index of Refraction: 1.793
Molar Refractivity: 87.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.52
ACD/LogD (pH 5.5): 4.39
ACD/BCF (pH 5.5): 1220.54
ACD/KOC (pH 5.5): 5358.67
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 59.65
ACD/KOC (pH 7.4): 261.87
Polar Surface Area: 95 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 86.1±3.0 dyne/cm
Molar Volume: 204.7±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) =  5.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.72E-014  (Modified Grain method)
    Subcooled liquid VP: 1.85E-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):  0.1035
       log Kow used: 5.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1267 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.11E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.958E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.18  (KowWin est)
  Log Kaw used:  -13.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.782
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0108
   Biowin2 (Non-Linear Model)     :   0.7021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5407  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3917  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2782
   Biowin6 (MITI Non-Linear Model):   0.0717
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6499
 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):  2.47E-009 Pa (1.85E-011 mm Hg)
  Log Koa (Koawin est  ): 18.782
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E+003 
       Octanol/air (Koa) model:  1.49E+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 = 188.0660 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.682 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    :  1.541E+004
      Log Koc:  4.188 

 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 = 2.449 (BCF = 281.5)
       log Kow used: 5.18 (estimated)

 Volatilization from Water:
    Henry LC:  6.11E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.715E+012  hours   (7.146E+010 days)
    Half-Life from Model Lake : 1.871E+013  hours   (7.795E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              82.65  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.94  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       0.00026         1.36         1000       
   Water     7.23            900          1000       
   Soil      68.5            1.8e+003     1000       
   Sediment  24.3            8.1e+003     0          
     Persistence Time: 2.39e+003 hr

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