ChemSpider 2D Image | MFCD11193810 | C13H10S

MFCD11193810

  • Molecular FormulaC13H10S
  • Average mass198.283 Da
  • Monoisotopic mass198.050323 Da
  • ChemSpider ID194696

More details:

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

19552-08-0 [RN]
9-Fluorenethiol
9-Fluorenthiol
9H-Fluoren-9-thiol [German] [ACD/IUPAC Name]
9H-Fluorene-9-thiol [ACD/Index Name] [ACD/IUPAC Name]
9H-Fluorène-9-thiol [French] [ACD/IUPAC Name]
9-Mercapto-fluoren
9-MERCAPTOFLUORENE
Fluorene-9-thiol
MFCD11193810
More...

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

NSC12360 [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: 348.5±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.0±3.0 kJ/mol
Flash Point: 169.0±22.9 °C
Index of Refraction: 1.688
Molar Refractivity: 61.9±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 622.07
ACD/KOC (pH 5.5): 3478.52
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 607.13
ACD/KOC (pH 7.4): 3394.97
Polar Surface Area: 39 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 51.9±5.0 dyne/cm
Molar Volume: 162.2±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.27E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000281 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):  1.054
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.60823 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiols(mercaptans)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.94E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.552E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -3.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.735
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6531
   Biowin2 (Non-Linear Model)     :   0.5481
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7610  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5617  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1782
   Biowin6 (MITI Non-Linear Model):   0.1219
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1057
 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):  0.0375 Pa (0.000281 mm Hg)
  Log Koa (Koawin est  ): 7.735
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.01E-005 
       Octanol/air (Koa) model:  1.33E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00288 
       Mackay model           :  0.00636 
       Octanol/air (Koa) model:  0.00107 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.3370 E-12 cm3/molecule-sec
      Half-Life =     0.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.550 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00462 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.906E+004
      Log Koc:  4.280 

 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 = 2.471 (BCF = 295.9)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  5.94E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      140.2  hours   (5.843 days)
    Half-Life from Model Lake :       1648  hours   (68.66 days)

 Removal In Wastewater Treatment:
    Total removal:              36.00  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.42  percent
    Total to Air:                0.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.484           5.1          1000       
   Water     23.2            360          1000       
   Soil      72.5            720          1000       
   Sediment  3.84            3.24e+003    0          
     Persistence Time: 478 hr

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