ChemSpider 2D Image | 1-Hydroxy-9-anthrone | C14H10O2

1-Hydroxy-9-anthrone

  • Molecular FormulaC14H10O2
  • Average mass210.228 Da
  • Monoisotopic mass210.068085 Da
  • ChemSpider ID133034

More details:

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

1715-81-7 [RN]
1-Hydroxy-9(10H)-anthracenon [German] [ACD/IUPAC Name]
1-Hydroxy-9(10H)-anthracenone [ACD/IUPAC Name]
1-Hydroxy-9(10H)-anthracénone [French] [ACD/IUPAC Name]
1-Hydroxy-9-anthrone
1-hydroxyanthracen-9(10H)-one
9(10H)-Anthracenone, 1-hydroxy- [ACD/Index Name]
1-Hydroxy-10H-anthracen-9-one
1-HYDROXY-9,10-DIHYDROANTHRACEN-9-ONE
1-Hydroxyanthrone
More...

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

BRN 3530761 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 402.6±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.9±3.0 kJ/mol
Flash Point: 171.9±18.3 °C
Index of Refraction: 1.674
Molar Refractivity: 60.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.87
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 527.66
ACD/KOC (pH 5.5): 3089.42
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 424.26
ACD/KOC (pH 7.4): 2484.07
Polar Surface Area: 37 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 58.3±3.0 dyne/cm
Molar Volume: 161.0±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-006  (Modified Grain method)
    Subcooled liquid VP: 1.38E-005 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):  3.562
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.705 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.241E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -5.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.486
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8248
   Biowin2 (Non-Linear Model)     :   0.7419
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6936  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4934  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2705
   Biowin6 (MITI Non-Linear Model):   0.1816
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2649
 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):  0.00184 Pa (1.38E-005 mm Hg)
  Log Koa (Koawin est  ): 9.486
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00163 
       Octanol/air (Koa) model:  0.000752 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0556 
       Mackay model           :  0.115 
       Octanol/air (Koa) model:  0.0567 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.9825 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.585 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0855 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3219
      Log Koc:  3.508 

 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 = 1.622 (BCF = 41.84)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8243  hours   (343.5 days)
    Half-Life from Model Lake : 9.005E+004  hours   (3752 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       0.111           3.17         1000       
   Water     15.9            900          1000       
   Soil      79.2            1.8e+003     1000       
   Sediment  4.84            8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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