ChemSpider 2D Image | 3-Hydroxy-2-phenyl-1H-phenalen-1-one | C19H12O2

3-Hydroxy-2-phenyl-1H-phenalen-1-one

  • Molecular FormulaC19H12O2
  • Average mass272.297 Da
  • Monoisotopic mass272.083740 Da
  • ChemSpider ID333376

More details:

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

1H-Phenalen-1-one, 3-hydroxy-2-phenyl- [ACD/Index Name]
3-Hydroxy-2-phenyl-1H-phenalen-1-on [German] [ACD/IUPAC Name]
3-Hydroxy-2-phenyl-1H-phenalen-1-one [ACD/IUPAC Name]
3-Hydroxy-2-phényl-1H-phénalén-1-one [French] [ACD/IUPAC Name]
13148-22-6 [RN]
1H-PHENALEN-1-ONE,3-HYDROXY-2-PHENYL-
3-HYDROXY-2-PHENYLPHENALEN-1-ONE

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

AIDS141203 [DBID]
AIDS-141203 [DBID]
NCI60_019377 [DBID]
NSC655975 [DBID]
ZINC01635002 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 492.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.0±3.0 kJ/mol
Flash Point: 208.8±21.3 °C
Index of Refraction: 1.759
Molar Refractivity: 82.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.66
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 62.12
ACD/KOC (pH 5.5): 338.55
ACD/LogD (pH 7.4): 1.23
ACD/BCF (pH 7.4): 1.07
ACD/KOC (pH 7.4): 5.84
Polar Surface Area: 37 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 68.2±3.0 dyne/cm
Molar Volume: 199.6±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.73E-011  (Modified Grain method)
    Subcooled liquid VP: 2.02E-009 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):  0.3136
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.045411 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.262E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -10.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.535
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9116
   Biowin2 (Non-Linear Model)     :   0.8328
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7569  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5670  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2713
   Biowin6 (MITI Non-Linear Model):   0.1019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2546
 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):  2.69E-007 Pa (2.02E-009 mm Hg)
  Log Koa (Koawin est  ): 14.535
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.1 
       Octanol/air (Koa) model:  84.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.0611 E-12 cm3/molecule-sec
      Half-Life =     0.202 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.419 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1382
      Log Koc:  3.140 

 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 = 1.744 (BCF = 55.47)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.264E+008  hours   (3.027E+007 days)
    Half-Life from Model Lake : 7.925E+009  hours   (3.302E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       0.0109          0.891        1000       
   Water     16.2            360          1000       
   Soil      80              720          1000       
   Sediment  3.74            3.24e+003    0          
     Persistence Time: 746 hr

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