ChemSpider 2D Image | CHRYSAROBIN | C15H12O3

CHRYSAROBIN

  • Molecular FormulaC15H12O3
  • Average mass240.254 Da
  • Monoisotopic mass240.078644 Da
  • ChemSpider ID61419

More details:

Featured data source
The Merck Index Online

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

Chrysophanic acid-9-anthrone
1,8-Dihydroxy-3-methyl-9(10H)-anthracenon [German] [ACD/IUPAC Name]
1,8-Dihydroxy-3-methyl-9(10H)-anthracenone [ACD/IUPAC Name]
1,8-Dihydroxy-3-méthyl-9(10H)-anthracénone [French] [ACD/IUPAC Name]
1,8-Dihydroxy-3-methylanthracen-9(10H)-one
207-740-5 [EINECS]
3-Methyl-1,8-dihydroxy-9,10-dihydro-9-oxoanthracen
491-58-7 [RN]
9(10H)-Anthracenone, 1,8-dihydroxy-3-methyl- [ACD/Index Name]
CHRYSAROBIN
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6307EF51M1 [DBID]
AI3-16523 [DBID]
C10314 [DBID]
CCRIS 644 [DBID]
CHEBI:3686 [DBID]
DivK1c_006262 [DBID]
KBio1_001206 [DBID]
KBio2_001777 [DBID]
KBio2_004345 [DBID]
KBio2_006913 [DBID]
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 483.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.7±3.0 kJ/mol
Flash Point: 260.4±25.2 °C
Index of Refraction: 1.690
Molar Refractivity: 67.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.62
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 916.80
ACD/KOC (pH 5.5): 4569.47
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 352.73
ACD/KOC (pH 7.4): 1758.07
Polar Surface Area: 58 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 64.7±3.0 dyne/cm
Molar Volume: 175.7±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) =  4.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.09E-009  (Modified Grain method)
    Subcooled liquid VP: 2E-007 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):  0.468
       log Kow used: 4.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70.335 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.114E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.95  (KowWin est)
  Log Kaw used:  -6.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9810
   Biowin2 (Non-Linear Model)     :   0.8924
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6088  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4212  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2704
   Biowin6 (MITI Non-Linear Model):   0.1398
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3651
 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):  2.67E-005 Pa (2E-007 mm Hg)
  Log Koa (Koawin est  ): 11.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.112 
       Octanol/air (Koa) model:  0.0359 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.803 
       Mackay model           :  0.9 
       Octanol/air (Koa) model:  0.742 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.3500 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.637 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.851 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8619
      Log Koc:  3.935 

 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 = 2.272 (BCF = 186.9)
       log Kow used: 4.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.091E+004  hours   (2538 days)
    Half-Life from Model Lake : 6.646E+005  hours   (2.769E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              76.05  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.39  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       0.038           1.27         1000       
   Water     11.7            900          1000       
   Soil      64.3            1.8e+003     1000       
   Sediment  24              8.1e+003     0          
     Persistence Time: 1.45e+003 hr

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