ChemSpider 2D Image | Saintopin | C18H10O7

Saintopin

  • Molecular FormulaC18H10O7
  • Average mass338.268 Da
  • Monoisotopic mass338.042664 Da
  • ChemSpider ID116113

More details:

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

1,3,8,10,11-Pentahydroxy-5,12-tetracendion [German] [ACD/IUPAC Name]
1,3,8,10,11-Pentahydroxy-5,12-tetracenedione [ACD/IUPAC Name]
1,3,8,10,11-Pentahydroxy-5,12-tétracènedione [French] [ACD/IUPAC Name]
131190-63-1 [RN]
5,12-Naphthacenedione, 1,3,8,10,11-pentahydroxy- [ACD/Index Name]
Saintopin
1,3,8,10,11-PENTAHYDROXY-5,12-DIHYDROTETRACENE-5,12-DIONE
1,3,8,10,11-pentahydroxy-5,12-naphthacenedione
1,3,8,10,11-pentahydroxytetracene-5,12-dione
  • Miscellaneous

    • Chemical Class:

      A member of the class of tetracenequinones that is tetracene-5,12-dione in which the hydrogens at positions 1, 3, 8, 10, and 11 have been replaced by hydroxy groups. Isolated from <ital>Paecilomyces</ ital>. ChEBI CHEBI:91276
      A member of the class of tetracenequinones that is tetracene-5,12-dione in which the hydrogens at positions 1, 3, 8, 10, and 11 have been replaced by hydroxy groups. Isolated from Paecilomyces. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:91276, CHEBI:91276

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

Density: 1.8±0.1 g/cm3
Boiling Point: 701.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.3±3.0 kJ/mol
Flash Point: 392.0±28.0 °C
Index of Refraction: 1.895
Molar Refractivity: 85.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 4.29
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 1.15
ACD/KOC (pH 5.5): 8.02
ACD/LogD (pH 7.4): -0.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 135 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 121.9±3.0 dyne/cm
Molar Volume: 185.3±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.08E-016  (Modified Grain method)
    Subcooled liquid VP: 3.3E-013 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):  1.569
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5585 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.00E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.292E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -21.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.280
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1792
   Biowin2 (Non-Linear Model)     :   0.8632
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6886  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5137  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3035
   Biowin6 (MITI Non-Linear Model):   0.0738
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0212
 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):  4.4E-011 Pa (3.3E-013 mm Hg)
  Log Koa (Koawin est  ): 25.280
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.82E+004 
       Octanol/air (Koa) model:  4.68E+012 
   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 = 400.7000 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.219 Min
   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    :  2.496E+004
      Log Koc:  4.397 

 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 = 1.289 (BCF = 19.43)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  6E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.795E+020  hours   (7.478E+018 days)
    Half-Life from Model Lake : 1.958E+021  hours   (8.158E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       2.16e-010       0.641        1000       
   Water     11.4            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.23            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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