ChemSpider 2D Image | MFCD00666806 | C17H12O3

MFCD00666806

  • Molecular FormulaC17H12O3
  • Average mass264.275 Da
  • Monoisotopic mass264.078644 Da
  • ChemSpider ID3613636

More details:

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

1-hydroxy-2-(prop-2-en-1-yl)-9,10-dihydroanthracene-9,10-dione
1-hydroxy-2-(prop-2-en-1-yl)anthracene-9,10-dione
2-Allyl-1-hydroxy-9,10-anthrachinon [German] [ACD/IUPAC Name]
2-Allyl-1-hydroxy-9,10-anthraquinone [ACD/IUPAC Name]
2-Allyl-1-hydroxy-9,10-anthraquinone [French] [ACD/IUPAC Name]
2-allyl-1-hydroxyanthra-9,10-quinone|2-ALLYL-1-HYDROXY-ANTHRAQUINONE
64302-87-0 [RN]
9,10-Anthracenedione, 1-hydroxy-2-(2-propen-1-yl)- [ACD/Index Name]
MFCD00666806
1-hydroxy-2-(prop-2'-enyl)-9,10-anthraquinone
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 459.0±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.7±3.0 kJ/mol
Flash Point: 245.5±22.2 °C
Index of Refraction: 1.659
Molar Refractivity: 74.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.99
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 1378.83
ACD/KOC (pH 5.5): 6129.41
ACD/LogD (pH 7.4): 4.15
ACD/BCF (pH 7.4): 721.69
ACD/KOC (pH 7.4): 3208.19
Polar Surface Area: 54 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 58.2±3.0 dyne/cm
Molar Volume: 201.9±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) =  5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.76E-009  (Modified Grain method)
    Subcooled liquid VP: 2.42E-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):  0.2916
       log Kow used: 5.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2676 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.03E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.869E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.03  (KowWin est)
  Log Kaw used:  -7.608  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.638
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8059
   Biowin2 (Non-Linear Model)     :   0.4590
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5517  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3932  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2378
   Biowin6 (MITI Non-Linear Model):   0.0939
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7819
 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):  3.23E-005 Pa (2.42E-007 mm Hg)
  Log Koa (Koawin est  ): 12.638
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.093 
       Octanol/air (Koa) model:  1.07 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.771 
       Mackay model           :  0.881 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.7245 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.935 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.826 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1809
      Log Koc:  3.258 

 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 = 2.336 (BCF = 217)
       log Kow used: 5.03 (estimated)

 Volatilization from Water:
    Henry LC:  6.03E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.578E+006  hours   (6.577E+004 days)
    Half-Life from Model Lake : 1.722E+007  hours   (7.175E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              78.63  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.95  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       0.017           4.67         1000       
   Water     8.39            900          1000       
   Soil      71.1            1.8e+003     1000       
   Sediment  20.5            8.1e+003     0          
     Persistence Time: 2.12e+003 hr

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