ChemSpider 2D Image | 265603H216 | C15H12O

265603H216

  • Molecular FormulaC15H12O
  • Average mass208.255 Da
  • Monoisotopic mass208.088821 Da
  • ChemSpider ID63103

More details:






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

1-(9H-fluoren-2-yl)ethan-1-one
1-(9H-Fluoren-2-yl)ethanon [German] [ACD/IUPAC Name]
1-(9H-Fluoren-2-yl)ethanone [ACD/IUPAC Name]
1-(9H-Fluorén-2-yl)éthanone [French] [ACD/IUPAC Name]
212-310-5 [EINECS]
265603H216
2-Acetyl-9H-fluorene
2-Acetylfluorene
781-73-7 [RN]
Ethanone, 1- (9H-fluoren-2-yl)-
More...

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

MFCD00001124 [DBID]
A16203_ALDRICH [DBID]
BRN 1871711 [DBID]
CCRIS 4693 [DBID]
EU-0000126 [DBID]
Maybridge1_002099 [DBID]
NSC 12351 [DBID]
NSC12351 [DBID]
ZINC01038914 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 381.4±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.0±3.0 kJ/mol
Flash Point: 169.0±17.0 °C
Index of Refraction: 1.628
Molar Refractivity: 63.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 3.75
ACD/BCF (pH 5.5): 414.73
ACD/KOC (pH 5.5): 2602.54
ACD/LogD (pH 7.4): 3.75
ACD/BCF (pH 7.4): 414.73
ACD/KOC (pH 7.4): 2602.54
Polar Surface Area: 17 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 47.4±3.0 dyne/cm
Molar Volume: 179.9±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.57E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000492 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):  51.64
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.36E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.548E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -4.659  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.039
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7099
   Biowin2 (Non-Linear Model)     :   0.5438
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6416  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4565  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2065
   Biowin6 (MITI Non-Linear Model):   0.1005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3595
 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):  0.0656 Pa (0.000492 mm Hg)
  Log Koa (Koawin est  ): 8.039
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.57E-005 
       Octanol/air (Koa) model:  2.69E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00165 
       Mackay model           :  0.00365 
       Octanol/air (Koa) model:  0.00214 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.2774 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.616 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    15.837000 E-17 cm3/molecule-sec
      Half-Life =     0.072 Days (at 7E11 mol/cm3)
      Half-Life =      1.737 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00265 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1913
      Log Koc:  3.282 

 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 = 1.902 (BCF = 79.74)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  5.36E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1578  hours   (65.74 days)
    Half-Life from Model Lake : 1.733E+004  hours   (722.2 days)

 Removal In Wastewater Treatment:
    Total removal:              10.60  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0329          0.721        1000       
   Water     18.4            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  1               8.1e+003     0          
     Persistence Time: 1.05e+003 hr




                    

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