ChemSpider 2D Image | 7-Chloro-9H-fluoren-2-amine | C13H10ClN

7-Chloro-9H-fluoren-2-amine

  • Molecular FormulaC13H10ClN
  • Average mass215.678 Da
  • Monoisotopic mass215.050171 Da
  • ChemSpider ID217649

More details:

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

7-Chlor-9H-fluoren-2-amin [German] [ACD/IUPAC Name]
7-Chloro-9H-fluoren-2-amine [ACD/IUPAC Name]
7-Chloro-9H-fluorén-2-amine [French] [ACD/IUPAC Name]
9H-Fluoren-2-amine, 7-chloro- [ACD/Index Name]
6957-62-6 [RN]
87367-17-7 [RN]
Oxo(9-oxo-9H-fluoren-2-yl)acetaldehyde [ACD/IUPAC Name]

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

NCIOpen2_003149 [DBID]
NSC65924 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 416.0±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.9±3.0 kJ/mol
    Flash Point: 205.4±26.8 °C
    Index of Refraction: 1.701
    Molar Refractivity: 62.9±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.48
    ACD/LogD (pH 5.5): 3.61
    ACD/BCF (pH 5.5): 327.02
    ACD/KOC (pH 5.5): 2181.06
    ACD/LogD (pH 7.4): 3.62
    ACD/BCF (pH 7.4): 334.61
    ACD/KOC (pH 7.4): 2231.69
    Polar Surface Area: 26 Å2
    Polarizability: 24.9±0.5 10-24cm3
    Surface Tension: 57.9±3.0 dyne/cm
    Molar Volume: 162.6±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.72E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000217 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):  26.28
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.345 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.22E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.937E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -4.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.561
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3544
   Biowin2 (Non-Linear Model)     :   0.0378
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3396  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2590  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0986
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0850
 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):  0.0289 Pa (0.000217 mm Hg)
  Log Koa (Koawin est  ): 8.561
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000104 
       Octanol/air (Koa) model:  8.93E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00373 
       Mackay model           :  0.00823 
       Octanol/air (Koa) model:  0.0071 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 308.9005 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.931 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.765830 E-17 cm3/molecule-sec
      Half-Life =     0.083 Days (at 7E11 mol/cm3)
      Half-Life =      1.998 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00598 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3003
      Log Koc:  3.478 

 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 = 2.131 (BCF = 135.2)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2672  hours   (111.3 days)
    Half-Life from Model Lake : 2.927E+004  hours   (1220 days)

 Removal In Wastewater Treatment:
    Total removal:              17.83  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       0.0261          0.587        1000       
   Water     17.7            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  1.97            8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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