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ChemSpider 2D Image | 7-Pentyl-9H-fluoren-2-ol | C18H20O

7-Pentyl-9H-fluoren-2-ol

  • Molecular FormulaC18H20O
  • Average mass252.351 Da
  • Monoisotopic mass252.151413 Da
  • ChemSpider ID2055645

More details:

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

7-Pentyl-9H-fluoren-2-ol [ACD/IUPAC Name]
7-Pentyl-9H-fluoren-2-ol [German] [ACD/IUPAC Name]
7-Pentyl-9H-fluorén-2-ol [French] [ACD/IUPAC Name]
99012-40-5 [RN]
9H-Fluoren-2-ol, 7-pentyl- [ACD/Index Name]
7-PENTYL-9H-FLUOREN-2-OL|7-PENTYL-9H-FLUOREN-2-OL

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

MFCD00114640 [DBID]
ZINC02159192 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 423.7±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.4±3.0 kJ/mol
Flash Point: 201.9±14.7 °C
Index of Refraction: 1.607
Molar Refractivity: 79.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.01
ACD/LogD (pH 5.5): 6.15
ACD/BCF (pH 5.5): 27697.83
ACD/KOC (pH 5.5): 52660.29
ACD/LogD (pH 7.4): 6.15
ACD/BCF (pH 7.4): 27618.21
ACD/KOC (pH 7.4): 52508.91
Polar Surface Area: 20 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 229.1±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) =  5.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-008  (Modified Grain method)
    Subcooled liquid VP: 3.39E-007 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):  0.2947
       log Kow used: 5.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010864 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.693E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.73  (KowWin est)
  Log Kaw used:  -4.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.018
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0039
   Biowin2 (Non-Linear Model)     :   0.9718
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9501  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7451  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2030
   Biowin6 (MITI Non-Linear Model):   0.0953
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1009
 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):  4.52E-005 Pa (3.39E-007 mm Hg)
  Log Koa (Koawin est  ): 10.018
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0664 
       Octanol/air (Koa) model:  0.00256 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.706 
       Mackay model           :  0.842 
       Octanol/air (Koa) model:  0.17 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 234.0976 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.548 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.460000 E-17 cm3/molecule-sec
      Half-Life =     0.079 Days (at 7E11 mol/cm3)
      Half-Life =      1.902 Hrs
   Fraction sorbed to airborne particulates (phi): 0.774 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6589
      Log Koc:  3.819 

 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 = 3.710 (BCF = 5133)
       log Kow used: 5.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      739.8  hours   (30.82 days)
    Half-Life from Model Lake :       8204  hours   (341.8 days)

 Removal In Wastewater Treatment:
    Total removal:              90.58  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.82  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       0.0391          0.696        1000       
   Water     9.91            360          1000       
   Soil      42.5            720          1000       
   Sediment  47.6            3.24e+003    0          
     Persistence Time: 831 hr

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