ChemSpider 2D Image | Chrysophanic acid | C15H10O4

Chrysophanic acid

  • Molecular FormulaC15H10O4
  • Average mass254.238 Da
  • Monoisotopic mass254.057907 Da
  • ChemSpider ID9793

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Featured data source



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

1,8-Dihydroxy-3-methyl-9,10-anthrachinon [German] [ACD/IUPAC Name]
1,8-Dihydroxy-3-methyl-9,10-anthraquinone [ACD/IUPAC Name]
1,8-Dihydroxy-3-méthyl-9,10-anthraquinone [French] [ACD/IUPAC Name]
1,8-Dihydroxy-3-methylanthra-9,10-quinone
1,8-dihydroxy-3-methylanthracene-9,10-dione
2-Methyl-4,5-dihydroxyanthraquinone
9,10-Anthracenedione, 1,8-dihydroxy-3-methyl- [ACD/Index Name]
Chrysophanic acid [Wiki]
CHRYSOPHANOL
[481-74-3]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

229075_ALDRICH [DBID]
AIDS002246 [DBID]
AIDS-002246 [DBID]
C.I. 75400 [DBID]
C10315 [DBID]
CCRIS 3525 [DBID]
CHEBI:3687 [DBID]
DivK1c_006417 [DBID]
KBio1_001361 [DBID]
KBio2_001272 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 489.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.5±3.0 kJ/mol
Flash Point: 263.9±25.2 °C
Index of Refraction: 1.710
Molar Refractivity: 67.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 603.79
ACD/KOC (pH 5.5): 3274.65
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 23.10
ACD/KOC (pH 7.4): 125.30
Polar Surface Area: 75 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 73.1±3.0 dyne/cm
Molar Volume: 172.2±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.69E-010  (Modified Grain method)
    MP  (exp database):  196 deg C
    Subcooled liquid VP: 2.32E-008 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):  0.977
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  80.767 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.02E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.263E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -8.609  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.099
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9265
   Biowin2 (Non-Linear Model)     :   0.7082
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6303  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4473  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4022
   Biowin6 (MITI Non-Linear Model):   0.2206
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6352
 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):  3.09E-006 Pa (2.32E-008 mm Hg)
  Log Koa (Koawin est  ): 13.099
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  3.08 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.6519 E-12 cm3/molecule-sec
      Half-Life =     0.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.751 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  822.3
      Log Koc:  2.915 

 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 = 1.914 (BCF = 81.97)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  6.02E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.551E+007  hours   (6.461E+005 days)
    Half-Life from Model Lake : 1.692E+008  hours   (7.049E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       0.022           5.5          1000       
   Water     10.6            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  7.77            8.1e+003     0          
     Persistence Time: 1.85e+003 hr




                    

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