ChemSpider 2D Image | 4-Chloro-9H-fluoren-2-amine | C13H10ClN

4-Chloro-9H-fluoren-2-amine

  • Molecular FormulaC13H10ClN
  • Average mass215.678 Da
  • Monoisotopic mass215.050171 Da
  • ChemSpider ID224917

More details:

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

4-Chlor-9H-fluoren-2-amin [German] [ACD/IUPAC Name]
4-Chloro-9H-fluoren-2-amine [ACD/IUPAC Name]
4-Chloro-9H-fluorén-2-amine [French] [ACD/IUPAC Name]
9H-Fluoren-2-amine, 4-chloro- [ACD/Index Name]
1785-37-1 [RN]
21208-96-8 [RN]

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

NSC83329 [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: 420.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.5±3.0 kJ/mol
Flash Point: 208.2±27.3 °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: 3.76
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 514.45
ACD/KOC (pH 5.5): 3031.35
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 517.51
ACD/KOC (pH 7.4): 3049.43
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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.39E-006  (Modified Grain method)
    Subcooled liquid VP: 7.3E-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):  1.791
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.0867 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.38E-008  atm-m3/mole
   Group Method:   1.20E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.171E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -5.747  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.487
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2834
   Biowin2 (Non-Linear Model)     :   0.0323
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3061  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1943  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0874
   Biowin6 (MITI Non-Linear Model):   0.0105
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5384
 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):  0.00973 Pa (7.3E-005 mm Hg)
  Log Koa (Koawin est  ): 9.487
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000308 
       Octanol/air (Koa) model:  0.000753 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.011 
       Mackay model           :  0.0241 
       Octanol/air (Koa) model:  0.0568 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.0727 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.930 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0175 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5053
      Log Koc:  3.704 

 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 = 2.182 (BCF = 152.1)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.166E+004  hours   (2986 days)
    Half-Life from Model Lake : 7.818E+005  hours   (3.258E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       0.0421          1.86         1000       
   Water     14.6            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  1.87            8.1e+003     0          
     Persistence Time: 1.35e+003 hr

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