ChemSpider 2D Image | 9-Fluoreneacetic acid | C15H12O2

9-Fluoreneacetic acid

  • Molecular FormulaC15H12O2
  • Average mass224.255 Da
  • Monoisotopic mass224.083725 Da
  • ChemSpider ID85581

More details:






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

(9H-Fluoren-9-yl)acetic acid
6284-80-6 [RN]
9-Fluorene acetic acid
9-Fluoreneacetic acid
9-Fluorenylacetic acid
9H-Fluoren-9-ylacetic acid [ACD/IUPAC Name]
9H-Fluoren-9-ylessigsäure [German] [ACD/IUPAC Name]
9H-Fluorene-9-acetic acid [ACD/Index Name]
Acide 9H-fluorén-9-ylacétique [French] [ACD/IUPAC Name]
Fluorene-9-acetic acid
More...

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

1969039 [DBID]
MFCD00013262 [DBID]
2057852 [DBID]
328898_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC5255 [DBID]
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      133-135 °C (Literature) Indofine [04-1139]
      133-135 °C Alfa Aesar
      134 °C Jean-Claude Bradley Open Melting Point Dataset 7241
      133-135 °C Alfa Aesar A18772
      133-135 °C (Literature) Indofine [04-1139] , [04-1139]
      133-135 °C Parchem – fine & specialty chemicals 30138
      133-135 °C Sigma-Aldrich ALDRICH-328898
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-38224]
    • Safety:

      20/21/22 Novochemy [NC-38224]
      20/21/36/37/39 Novochemy [NC-38224]
      26-37 Alfa Aesar A18772
      36/37/38 Alfa Aesar A18772
      GHS07; GHS09 Novochemy [NC-38224]
      H315-H319-H335 Alfa Aesar A18772
      H332; H403 Novochemy [NC-38224]
      IRRITANT Matrix Scientific 089384
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-38224]
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A18772
      Warning Alfa Aesar A18772
      Warning Novochemy [NC-38224]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A18772
      Xn Novochemy [NC-38224]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 436.9±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.1±3.0 kJ/mol
Flash Point: 333.6±15.2 °C
Index of Refraction: 1.636
Molar Refractivity: 64.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 8.30
ACD/KOC (pH 5.5): 55.31
ACD/LogD (pH 7.4): 0.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.11
Polar Surface Area: 37 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 55.5±3.0 dyne/cm
Molar Volume: 180.5±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.1E-007  (Modified Grain method)
    Subcooled liquid VP: 1.44E-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):  7.797
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.3873 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.065E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -7.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.571
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7681
   Biowin2 (Non-Linear Model)     :   0.7397
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9933  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8412  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3315
   Biowin6 (MITI Non-Linear Model):   0.2385
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2040
 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):  0.00192 Pa (1.44E-005 mm Hg)
  Log Koa (Koawin est  ): 10.571
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00156 
       Octanol/air (Koa) model:  0.00914 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0534 
       Mackay model           :  0.111 
       Octanol/air (Koa) model:  0.422 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.0613 E-12 cm3/molecule-sec
      Half-Life =     0.967 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.604 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0823 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1862
      Log Koc:  3.270 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.314E+005  hours   (2.214E+004 days)
    Half-Life from Model Lake : 5.797E+006  hours   (2.415E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       0.03            23.2         1000       
   Water     16.4            360          1000       
   Soil      83              720          1000       
   Sediment  0.594           3.24e+003    0          
     Persistence Time: 774 hr




                    

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