ChemSpider 2D Image | 1-Phenyl-1,2,9,9a-tetrahydro-3H-fluoren-3-one | C19H16O

1-Phenyl-1,2,9,9a-tetrahydro-3H-fluoren-3-one

  • Molecular FormulaC19H16O
  • Average mass260.330 Da
  • Monoisotopic mass260.120117 Da
  • ChemSpider ID10016084

More details:

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

1-Phenyl-1,2,9,9a-tetrahydro-3H-fluoren-3-on [German] [ACD/IUPAC Name]
1-Phenyl-1,2,9,9a-tetrahydro-3H-fluoren-3-one [ACD/IUPAC Name]
1-Phényl-1,2,9,9a-tétrahydro-3H-fluorén-3-one [French] [ACD/IUPAC Name]
3H-Fluoren-3-one, 1,2,9,9a-tetrahydro-1-phenyl- [ACD/Index Name]
(1S,9aR)-1-Phenyl-1,2,9,9a-tetrahydro-3H-fluoren-3-one [ACD/IUPAC Name]
109553-82-4 [RN]
1-phenyl-1,2,9,9a-tetrahydrofluoren-3-one
AGN-PC-00H9RZ
MCULE-7904249892
MolPort-002-841-920

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

AO-840/42717865 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 424.4±45.0 °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: 186.1±19.6 °C
    Index of Refraction: 1.649
    Molar Refractivity: 79.5±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.49
    ACD/LogD (pH 5.5): 4.44
    ACD/BCF (pH 5.5): 1403.89
    ACD/KOC (pH 5.5): 6229.60
    ACD/LogD (pH 7.4): 4.44
    ACD/BCF (pH 7.4): 1403.89
    ACD/KOC (pH 7.4): 6229.60
    Polar Surface Area: 17 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 50.6±5.0 dyne/cm
    Molar Volume: 218.3±5.0 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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-006  (Modified Grain method)
    Subcooled liquid VP: 1.44E-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):  2.362
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.048367 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.22E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.523E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -5.763  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.383
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8679
   Biowin2 (Non-Linear Model)     :   0.8596
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4737  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3177  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1022
   Biowin6 (MITI Non-Linear Model):   0.0572
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5537
 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):  0.00192 Pa (1.44E-005 mm Hg)
  Log Koa (Koawin est  ): 10.383
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00156 
       Octanol/air (Koa) model:  0.00593 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0534 
       Mackay model           :  0.111 
       Octanol/air (Koa) model:  0.322 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.1725 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.281 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0823 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.987E+004
      Log Koc:  4.601 

 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 = 2.855 (BCF = 716.4)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  4.22E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.239E+004  hours   (932.8 days)
    Half-Life from Model Lake : 2.444E+005  hours   (1.018E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.59  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       0.0379          1.13         1000       
   Water     14              900          1000       
   Soil      72.3            1.8e+003     1000       
   Sediment  13.7            8.1e+003     0          
     Persistence Time: 1.29e+003 hr

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