ChemSpider 2D Image | 1,3,8,11-Tetrahydroxy-10-(4-hydroxy-2-oxopentyl)-2-methyl-5,12-tetracenedione | C24H20O8

1,3,8,11-Tetrahydroxy-10-(4-hydroxy-2-oxopentyl)-2-methyl-5,12-tetracenedione

  • Molecular FormulaC24H20O8
  • Average mass436.411 Da
  • Monoisotopic mass436.115814 Da
  • ChemSpider ID113310

More details:

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

(+)-1,3,8,11-Tetrahydroxy-10-(4-hydroxy-2-oxopentyl)-2-methyl-5,12-naphthacenedione
1,3,8,11-Tetrahydroxy-10-(4-hydroxy-2-oxopentyl)-2-methyl-5,12-tetracendion [German] [ACD/IUPAC Name]
1,3,8,11-Tetrahydroxy-10-(4-hydroxy-2-oxopentyl)-2-methyl-5,12-tetracenedione [ACD/IUPAC Name]
1,3,8,11-Tétrahydroxy-10-(4-hydroxy-2-oxopentyl)-2-méthyl-5,12-tétracènedione [French] [ACD/IUPAC Name]
5,12-Naphthacenedione, 1,3,8,11-tetrahydroxy-10-(4-hydroxy-2-oxopentyl)-2-methyl- [ACD/Index Name]
5,12-Naphthacenedione, 1,3,8,11-tetrahydroxy-10-(4-hydroxy-2-oxopentyl)-2-methyl-, (+)-
1,3,8,11-TETRAHYDROXY-10-(4-HYDROXY-2-OXOPENTYL)-2-METHYL-5,12-DIHYDROTETRACENE-5,12-DIONE
1,3,8,11-TETRAHYDROXY-10-(4-HYDROXY-2-OXOPENTYL)-2-METHYLTETRACENE-5,12-DIONE
150829-94-0 [RN]
5,12-Naphthacenedione,1,3,8,11-tetrahydroxy-10-(4-hydroxy-2-oxopentyl)-2-methyl-, (+)-
More...

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

Density: 1.6±0.1 g/cm3
Boiling Point: 800.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.1±3.0 kJ/mol
Flash Point: 451.9±29.4 °C
Index of Refraction: 1.746
Molar Refractivity: 113.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 4.60
ACD/LogD (pH 5.5): 3.58
ACD/BCF (pH 5.5): 279.13
ACD/KOC (pH 5.5): 1725.29
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 2.07
ACD/KOC (pH 7.4): 12.80
Polar Surface Area: 152 Å2
Polarizability: 45.1±0.5 10-24cm3
Surface Tension: 87.4±3.0 dyne/cm
Molar Volume: 280.5±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  698.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.45E-020  (Modified Grain method)
    Subcooled liquid VP: 1.03E-016 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):  1.391
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8236 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.076E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -24.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.526
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2916
   Biowin2 (Non-Linear Model)     :   0.7956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4031  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3026  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2028
   Biowin6 (MITI Non-Linear Model):   0.0265
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9786
 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):  1.37E-014 Pa (1.03E-016 mm Hg)
  Log Koa (Koawin est  ): 28.526
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E+008 
       Octanol/air (Koa) model:  8.24E+015 
   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 = 398.9661 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.303 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    :  3.868E+004
      Log Koc:  4.587 

 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 = 0.601 (BCF = 3.99)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.023E+023  hours   (1.676E+022 days)
    Half-Life from Model Lake : 4.389E+024  hours   (1.829E+023 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       4.56e-010       0.643        1000       
   Water     11.4            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.1             8.1e+003     0          
     Persistence Time: 1.85e+003 hr

Click to predict properties on the Chemicalize site


Advertisement