ChemSpider 2D Image | 9H-Fluoren-3-amine | C13H11N

9H-Fluoren-3-amine

  • Molecular FormulaC13H11N
  • Average mass181.233 Da
  • Monoisotopic mass181.089142 Da
  • ChemSpider ID21393

More details:






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

Fluoren-3-amine
9H-Fluoren-3-amin [German] [ACD/IUPAC Name]
9H-Fluoren-3-amine [ACD/Index Name] [ACD/IUPAC Name]
9H-Fluorén-3-amine [French] [ACD/IUPAC Name]
9H-Fluoren-3-amine (9CI)
3-Amino-9H-fluorene
3-AMINOFLUORENE
4-12-00-03387 [Beilstein]
6344-66-7 [RN]
fluorene-3-ylamine
More...

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

BRN 1949565 [DBID]
CCRIS 6998 [DBID]
NSC 51316 [DBID]
NSC51316 [DBID]
ZINC01682490 [DBID]
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Lee):

      329.08 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 20 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 265 C; Start time: 2 min; CAS no: 6344667; Active phase: SE-52; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Vassilaros, D.L.; Kong, R.C.; Later, D.W.; Lee, M.L., Linear retention index system for polycyclic aromatic compounds. Critical evaluation and additional indices, J. Chromatogr., 252, 1982, 1-20.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 364.2±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.0±3.0 kJ/mol
Flash Point: 193.3±17.4 °C
Index of Refraction: 1.697
Molar Refractivity: 58.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 101.88
ACD/KOC (pH 5.5): 926.78
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 112.18
ACD/KOC (pH 7.4): 1020.40
Polar Surface Area: 26 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 56.3±3.0 dyne/cm
Molar Volume: 150.6±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000204 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):  9.522
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.91E-008  atm-m3/mole
   Group Method:   1.41E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.987E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -5.617  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.717
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4822
   Biowin2 (Non-Linear Model)     :   0.2901
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5889  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4093  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0171
   Biowin6 (MITI Non-Linear Model):   0.0386
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2315
 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):  0.0272 Pa (0.000204 mm Hg)
  Log Koa (Koawin est  ): 8.717
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00011 
       Octanol/air (Koa) model:  0.000128 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00397 
       Mackay model           :  0.00875 
       Octanol/air (Koa) model:  0.0101 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.5978 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00636 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3056
      Log Koc:  3.485 

 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 = 1.686 (BCF = 48.51)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  5.59E+004  hours   (2329 days)
    Half-Life from Model Lake :   6.1E+005  hours   (2.541E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       0.0379          1.28         1000       
   Water     16.8            900          1000       
   Soil      82.7            1.8e+003     1000       
   Sediment  0.48            8.1e+003     0          
     Persistence Time: 1.21e+003 hr




                    

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