ChemSpider 2D Image | 2-Hydroxy-5-dibenzosuberone | C15H12O2

2-Hydroxy-5-dibenzosuberone

  • Molecular FormulaC15H12O2
  • Average mass224.255 Da
  • Monoisotopic mass224.083725 Da
  • ChemSpider ID5370955

More details:

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

2-Hydroxy-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-on [German] [ACD/IUPAC Name]
2-Hydroxy-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-one [ACD/IUPAC Name]
2-Hydroxy-10,11-dihydro-5H-dibenzo[a,d][7]annulén-5-one [French] [ACD/IUPAC Name]
2-Hydroxy-5-dibenzosuberone
5H-Dibenzo[a,d]cyclohepten-5-one, 10,11-dihydro-2-hydroxy- [ACD/Index Name]
MFCD01318864 [MDL number]
[17910-73-5] [RN]
10,11-DIHYDRO-2-HYDROXY-5H-DIBENZO[A,D]CYCLOHEPTEN-5-ONE
17910-73-5 [RN]
2-HYDROXY-10,11-DIHYDRO-5H-DIBENZO[A,D]CYCLOHEPTEN-5-ONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC02244331 [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: 412.1±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.0±3.0 kJ/mol
    Flash Point: 175.9±21.0 °C
    Index of Refraction: 1.648
    Molar Refractivity: 65.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 4.14
    ACD/LogD (pH 5.5): 3.70
    ACD/BCF (pH 5.5): 378.93
    ACD/KOC (pH 5.5): 2438.38
    ACD/LogD (pH 7.4): 3.64
    ACD/BCF (pH 7.4): 329.99
    ACD/KOC (pH 7.4): 2123.46
    Polar Surface Area: 37 Å2
    Polarizability: 25.8±0.5 10-24cm3
    Surface Tension: 54.2±3.0 dyne/cm
    Molar Volume: 178.7±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.6E-007  (Modified Grain method)
    Subcooled liquid VP: 6.48E-006 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):  3.335
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.070E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -8.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.401
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8728
   Biowin2 (Non-Linear Model)     :   0.8075
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5878  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4046  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1731
   Biowin6 (MITI Non-Linear Model):   0.1156
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3867
 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):  0.000864 Pa (6.48E-006 mm Hg)
  Log Koa (Koawin est  ): 12.401
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00347 
       Octanol/air (Koa) model:  0.618 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.111 
       Mackay model           :  0.217 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.3462 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.559 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.164 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5815
      Log Koc:  3.765 

 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 = 1.581 (BCF = 38.07)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.044E+006  hours   (3.352E+005 days)
    Half-Life from Model Lake : 8.775E+007  hours   (3.656E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              32.40  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  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       0.000893        3.12         1000       
   Water     10.9            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  2.89            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

    Click to predict properties on the Chemicalize site


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