ChemSpider 2D Image | 9H-Fluoren-1-amine | C13H11N

9H-Fluoren-1-amine

  • Molecular FormulaC13H11N
  • Average mass181.233 Da
  • Monoisotopic mass181.089142 Da
  • ChemSpider ID21392

More details:






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

9H-Fluoren-1-amin [German] [ACD/IUPAC Name]
9H-Fluoren-1-amine [ACD/Index Name] [ACD/IUPAC Name]
9H-Fluorén-1-amine [French] [ACD/IUPAC Name]
9H-Fluoren-1-amine (9CI)
Aminofluoren [German]
153-78-6 [RN]
1-Amino-fluoren
1-AMINOFLUORENE
1-Fluorenamine
205-817-8 [EINECS]
More...

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

299774_ALDRICH [DBID]
BRN 1949036 [DBID]
CCRIS 6997 [DBID]
NSC 51312 [DBID]
NSC51312 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1805 (estimated with error: 83) NIST Spectra mainlib_107951
    • Retention Index (Lee):

      327.21 (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: 6344634; 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: 358.3±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.4±3.0 kJ/mol
Flash Point: 188.8±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): 2.97
ACD/BCF (pH 5.5): 104.17
ACD/KOC (pH 5.5): 947.55
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 112.21
ACD/KOC (pH 7.4): 1020.71
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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000292  (Modified Grain method)
    Subcooled liquid VP: 0.00127 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):  2808
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  339.83 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.72E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.480E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -4.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.644
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8698
   Biowin2 (Non-Linear Model)     :   0.8930
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7482  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5610  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2020
   Biowin6 (MITI Non-Linear Model):   0.0725
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2893
 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):  0.169 Pa (0.00127 mm Hg)
  Log Koa (Koawin est  ): 7.644
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E-005 
       Octanol/air (Koa) model:  1.08E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00064 
       Mackay model           :  0.00142 
       Octanol/air (Koa) model:  0.000864 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 190.4494 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.674 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    63.355000 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     26.047 Min
   Fraction sorbed to airborne particulates (phi): 0.00103 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8509
      Log Koc:  3.930 

 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 = 1.369 (BCF = 23.38)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.72E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2899  hours   (120.8 days)
    Half-Life from Model Lake : 3.174E+004  hours   (1323 days)

 Removal In Wastewater Treatment:
    Total removal:               3.78  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0165          0.328        1000       
   Water     21.6            900          1000       
   Soil      78.2            1.8e+003     1000       
   Sediment  0.254           8.1e+003     0          
     Persistence Time: 968 hr




                    

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