ChemSpider 2D Image | MFCD00192298 | C16H12O2

MFCD00192298

  • Molecular FormulaC16H12O2
  • Average mass236.265 Da
  • Monoisotopic mass236.083725 Da
  • ChemSpider ID643119

More details:

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

146967-87-5 [RN]
9H-Fluorén-9-ylidèneacétate de méthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-(9H-fluoren-9-ylidene)-, methyl ester [ACD/Index Name]
Methyl 9-fluorenylideneacetate
Methyl 9H-fluoren-9-ylideneacetate [ACD/IUPAC Name]
Methyl-9H-fluoren-9-ylidenacetat [German] [ACD/IUPAC Name]
MFCD00192298
Acetic acid,2-(9H-fluoren-9-ylidene)-, methyl ester
METHYL 2-(9H-FLUOREN-9-YLIDENE)ACETATE
METHYL 2-(FLUOREN-9-YLIDENE)ACETATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

400041_ALDRICH [DBID]
ZINC00154873 [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: 390.1±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.0±3.0 kJ/mol
Flash Point: 254.0±10.4 °C
Index of Refraction: 1.692
Molar Refractivity: 71.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.62
ACD/LogD (pH 5.5): 4.01
ACD/BCF (pH 5.5): 658.68
ACD/KOC (pH 5.5): 3624.17
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 658.68
ACD/KOC (pH 7.4): 3624.17
Polar Surface Area: 26 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 58.9±3.0 dyne/cm
Molar Volume: 185.5±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.29E-006  (Modified Grain method)
    Subcooled liquid VP: 6.81E-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):  3.2
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.5246 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.46E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.054E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -5.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.898
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8092
   Biowin2 (Non-Linear Model)     :   0.9766
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8172  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7358  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4253
   Biowin6 (MITI Non-Linear Model):   0.3015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0914
 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):  0.00908 Pa (6.81E-005 mm Hg)
  Log Koa (Koawin est  ): 8.898
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00033 
       Octanol/air (Koa) model:  0.000194 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0118 
       Mackay model           :  0.0258 
       Octanol/air (Koa) model:  0.0153 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.0019 E-12 cm3/molecule-sec
      Half-Life =     0.289 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.469 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0188 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9963
      Log Koc:  3.998 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.604E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.326  years  
  Kb Half-Life at pH 7:      33.258  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.855 (BCF = 71.69)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  6.46E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.393E+004  hours   (580.5 days)
    Half-Life from Model Lake : 1.521E+005  hours   (6338 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       0.0892          0.943        1000       
   Water     24.3            360          1000       
   Soil      74.9            720          1000       
   Sediment  0.75            3.24e+003    0          
     Persistence Time: 477 hr

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