ChemSpider 2D Image | 1,2,3,4-Tetrahydrofluorene | C13H14

1,2,3,4-Tetrahydrofluorene

  • Molecular FormulaC13H14
  • Average mass170.250 Da
  • Monoisotopic mass170.109543 Da
  • ChemSpider ID511533

More details:






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

1,2,3,4-Tetrahydrofluorene
1H-Fluorene, 2,3,4,9-tetrahydro- [ACD/Index Name]
2,3,4,9-Tetrahydro-1H-fluoren [German] [ACD/IUPAC Name]
2,3,4,9-Tetrahydro-1H-fluorene [ACD/IUPAC Name]
2,3,4,9-Tétrahydro-1H-fluorène [French] [ACD/IUPAC Name]
1,2,3,4-Tetrahydro-9H-Fluorene
17057-95-3 [RN]
tetrahydrofluorene

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 291.5±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 51.0±0.8 kJ/mol
Flash Point: 127.1±9.0 °C
Index of Refraction: 1.597
Molar Refractivity: 54.5±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 4.41
ACD/BCF (pH 5.5): 1332.07
ACD/KOC (pH 5.5): 5999.77
ACD/LogD (pH 7.4): 4.41
ACD/BCF (pH 7.4): 1332.07
ACD/KOC (pH 7.4): 5999.77
Polar Surface Area: 0 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 40.3±5.0 dyne/cm
Molar Volume: 160.1±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00675  (Modified Grain method)
    Subcooled liquid VP: 0.0127 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):  6.664
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7704 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.269E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7212
   Biowin2 (Non-Linear Model)     :   0.7628
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7481  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5336  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2617
   Biowin6 (MITI Non-Linear Model):   0.2521
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1475
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.8604
     BioHC Half-Life (days)     :  72.5049

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.69 Pa (0.0127 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E-006 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.4E-005 
       Mackay model           :  0.000142 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.1999 E-12 cm3/molecule-sec
      Half-Life =     0.877 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.521 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000103 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.129E+004
      Log Koc:  4.053 

 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 = 2.874 (BCF = 748.2)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  0.000227 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      4.698  hours
    Half-Life from Model Lake :      160.7  hours   (6.694 days)

 Removal In Wastewater Treatment:
    Total removal:              65.12  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    61.17  percent
    Total to Air:                3.39  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.981           21           1000       
   Water     10.1            900          1000       
   Soil      78.5            1.8e+003     1000       
   Sediment  10.4            8.1e+003     0          
     Persistence Time: 1.1e+003 hr




                    

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