ChemSpider 2D Image | 3H-Spiro[2-benzofuran-1,9'-fluorene] | C20H14O

3H-Spiro[2-benzofuran-1,9'-fluorene]

  • Molecular FormulaC20H14O
  • Average mass270.325 Da
  • Monoisotopic mass270.104462 Da
  • ChemSpider ID236877

More details:

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

161-37-5 [RN]
3H-Spiro[2-benzofuran-1,9'-fluorene] [ACD/IUPAC Name]
3H-Spiro[2-benzofuran-1,9'-fluorene] [German] [ACD/IUPAC Name]
3H-Spiro[2-benzofuran-1,9'-fluorene] [French] [ACD/IUPAC Name]
3'H-Spiro[fluorene-9,1'-isobenzofuran]
Spiro[9H-fluorene-9,1'(3'H)-isobenzofuran] [ACD/Index Name]
16206-18-1 [RN]

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

NSC110408 [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: 431.6±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.1±3.0 kJ/mol
Flash Point: 204.1±16.3 °C
Index of Refraction: 1.719
Molar Refractivity: 83.1±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.49
ACD/LogD (pH 5.5): 4.64
ACD/BCF (pH 5.5): 1972.46
ACD/KOC (pH 5.5): 7946.27
ACD/LogD (pH 7.4): 4.64
ACD/BCF (pH 7.4): 1972.46
ACD/KOC (pH 7.4): 7946.27
Polar Surface Area: 9 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 59.0±5.0 dyne/cm
Molar Volume: 210.6±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) =  5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-007  (Modified Grain method)
    Subcooled liquid VP: 6.35E-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):  0.07247
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.059902 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.80E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.659E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -5.625  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.645
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0876
   Biowin2 (Non-Linear Model)     :   0.0025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3810  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2945  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0199
   Biowin6 (MITI Non-Linear Model):   0.0249
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9079
 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):  0.000847 Pa (6.35E-006 mm Hg)
  Log Koa (Koawin est  ): 10.645
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00354 
       Octanol/air (Koa) model:  0.0108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.113 
       Mackay model           :  0.221 
       Octanol/air (Koa) model:  0.464 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.5862 E-12 cm3/molecule-sec
      Half-Life =     0.608 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.298 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.167 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.846E+004
      Log Koc:  4.895 

 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 = 3.168 (BCF = 1472)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  5.8E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.66E+004  hours   (691.6 days)
    Half-Life from Model Lake : 1.812E+005  hours   (7551 days)

 Removal In Wastewater Treatment:
    Total removal:              78.33  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.64  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       0.187           14.6         1000       
   Water     9.67            900          1000       
   Soil      67              1.8e+003     1000       
   Sediment  23.1            8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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