ChemSpider 2D Image | AAF | C15H13NO

AAF

  • Molecular FormulaC15H13NO
  • Average mass223.270 Da
  • Monoisotopic mass223.099716 Da
  • ChemSpider ID5686

More details:

Featured data source
The Merck Index Online

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

2 Acetylaminofluorene
200-188-6 [EINECS]
2807677 [Beilstein]
2-AAF
2-Acetamidofluorene
2-Acetylaminofluorene
53-96-3 [RN]
AAF
AB9450000
Acetamide, N-(2-fluorenyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9M98QLJ2DL [DBID]
A7015_SIGMA [DBID]
AI3-52433 [DBID]
AIDS019046 [DBID]
AIDS-019046 [DBID]
BRN 2807677 [DBID]
C02778 [DBID]
CCRIS 1 [DBID]
CHEBI:17356 [DBID]
HSDB 4077 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      Tan, crystalline powder. NIOSH AB9450000
      white powder OU Chemical Safety Data (No longer updated) More details

    • Stability:

      Stable. Combustible. Incompatible with acids, bases, oxidizing agents, chlorinatingagents. OU Chemical Safety Data (No longer updated) More details

    • Toxicity:

      ORL-MUS LD50 810 mg kg-1, IPR-MUS LD50 2200 mg kg-1 OU Chemical Safety Data (No longer updated) More details

    • Safety:

      Safety glasses, gloves, good ventilation. Handleas a possible carcinogen. OU Chemical Safety Data (No longer updated) More details

    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH AB9450000

    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH AB9450000

    • Symptoms:

      Reduced function of liver, kidneys, bladder, pancreas; [potential occupational carcinogen] NIOSH AB9450000

    • Target Organs:

      Liver, bladder, kidneys, pancreas, skin Cancer Site [in animals: tumors of the liver, bladder, lungs, skin & pancreas] NIOSH AB9450000

    • Incompatibility:

      None reported NIOSH AB9450000

    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated/Daily Remove: When wet or contaminated Change: Daily Provide: Eyewash, Quick drench NIOSH AB9450000

    • Exposure Limits:

      NIOSH REL : Ca See Appendix A OSHA PEL : [1910.1014] See Appendix B NIOSH AB9450000

    • Chemical Class:

      The parent of the class of 2-acetamidofluorenes, being an <ital>ortho</ital>-fused polycyclic arene that consists of 9<element>H</element>-fluorene bearing an acetamido substituent at position 2. It i s a carcinogenic and mutagenic derivative of fluorene. ChEBI CHEBI:17356
      The parent of the class of 2-acetamidofluorenes, being an ortho-fused polycyclic arene that consists of 9H-fluorene bearing an acetamido substituent at position 2. It i; s a carcinogenic and mutagenic derivative of fluorene. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17356
      The parent of the class of 2-acetamidofluorenes, being an ortho-fused polycyclic arene that consists of 9H-fluorene bearing an acetamido substituent at position 2. It is a carcinogenic and mutagenic d erivative of fluorene. ChEBI CHEBI:17356
  • Gas Chromatography

    • Retention Index (Kovats):

      2106 (estimated with error: 83) NIST Spectra mainlib_290953, replib_27142, replib_25382

    • Retention Index (Lee):

      390.32 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 53963; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri
      391.13 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 53963; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 463.1±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.4±3.0 kJ/mol
Flash Point: 277.2±7.8 °C
Index of Refraction: 1.674
Molar Refractivity: 68.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 183.89
ACD/KOC (pH 5.5): 1454.03
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 183.89
ACD/KOC (pH 7.4): 1454.05
Polar Surface Area: 29 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 53.4±3.0 dyne/cm
Molar Volume: 181.4±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.34E-007  (Modified Grain method)
    Subcooled liquid VP: 8.09E-006 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):  188
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  169.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.83E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.219E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -7.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.072
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9061
   Biowin2 (Non-Linear Model)     :   0.9572
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5767  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6625  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1707
   Biowin6 (MITI Non-Linear Model):   0.0709
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5354
 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):  0.00108 Pa (8.09E-006 mm Hg)
  Log Koa (Koawin est  ): 10.072
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00278 
       Octanol/air (Koa) model:  0.0029 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0913 
       Mackay model           :  0.182 
       Octanol/air (Koa) model:  0.188 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.5949 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.744 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): 0.137 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7093
      Log Koc:  3.851 

 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 = 1.324 (BCF = 21.1)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  8.83E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.908E+005  hours   (4.128E+004 days)
    Half-Life from Model Lake : 1.081E+007  hours   (4.504E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       0.00668         0.835        1000       
   Water     16              900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  0.168           8.1e+003     0          
     Persistence Time: 1.51e+003 hr

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