ChemSpider 2D Image | Aurantioobtusin | C17H14O7

Aurantioobtusin

  • Molecular FormulaC17H14O7
  • Average mass330.289 Da
  • Monoisotopic mass330.073944 Da
  • ChemSpider ID136568

More details:

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

1,3,7-Trihydroxy-2,8-dimethoxy-6-methyl-9,10-anthracenedione
1,3,7-Trihydroxy-2,8-dimethoxy-6-methyl-9,10-anthrachinon [German] [ACD/IUPAC Name]
1,3,7-Trihydroxy-2,8-dimethoxy-6-methyl-9,10-anthraquinone [ACD/IUPAC Name]
1,3,7-Trihydroxy-2,8-diméthoxy-6-méthyl-9,10-anthraquinone [French] [ACD/IUPAC Name]
1,3,7-TRIHYDROXY-2,8-DIMETHOXY-6-METHYL-9,10-DIHYDROANTHRACENE-9,10-DIONE
67979-25-3 [RN]
9,10-Anthracenedione, 1,3,7-trihydroxy-2,8-dimethoxy-6-methyl- [ACD/Index Name]
aurantio-obtusin
Aurantioobtusin
[67979-25-3] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:37386 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 594.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.9±3.0 kJ/mol
Flash Point: 222.4±23.6 °C
Index of Refraction: 1.679
Molar Refractivity: 82.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 141.61
ACD/KOC (pH 5.5): 1125.00
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 2.40
ACD/KOC (pH 7.4): 19.08
Polar Surface Area: 113 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 71.6±3.0 dyne/cm
Molar Volume: 218.6±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.64E-013  (Modified Grain method)
    Subcooled liquid VP: 9.29E-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):  2.201
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.522 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.311E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -18.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.028
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2699
   Biowin2 (Non-Linear Model)     :   0.9946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4023  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5315  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6068
   Biowin6 (MITI Non-Linear Model):   0.3440
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0713
 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):  1.24E-008 Pa (9.29E-011 mm Hg)
  Log Koa (Koawin est  ): 21.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  242 
       Octanol/air (Koa) model:  2.62E+008 
   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 = 202.2152 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.635 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    :  732.8
      Log Koc:  2.865 

 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 = 0.676 (BCF = 4.742)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.115E+016  hours   (2.548E+015 days)
    Half-Life from Model Lake : 6.671E+017  hours   (2.78E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  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       1.92e-009       1.27         1000       
   Water     13.4            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  0.234           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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