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ChemSpider 2D Image | 2-Amino-3,6-dichloro-9H-fluoren-9-one | C13H7Cl2NO

2-Amino-3,6-dichloro-9H-fluoren-9-one

  • Molecular FormulaC13H7Cl2NO
  • Average mass264.107 Da
  • Monoisotopic mass262.990479 Da
  • ChemSpider ID223581

More details:

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

2-Amino-3,6-dichlor-9H-fluoren-9-on [German] [ACD/IUPAC Name]
2-Amino-3,6-dichloro-9H-fluoren-9-one [ACD/IUPAC Name]
2-Amino-3,6-dichloro-9H-fluorén-9-one [French] [ACD/IUPAC Name]
9H-Fluoren-9-one, 2-amino-3,6-dichloro- [ACD/Index Name]
2-amino-3,6-dichlorofluoren-9-one
91821-95-3 [RN]

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

NSC80197 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 488.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.4±3.0 kJ/mol
Flash Point: 249.0±28.7 °C
Index of Refraction: 1.726
Molar Refractivity: 68.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.77
ACD/LogD (pH 5.5): 4.26
ACD/BCF (pH 5.5): 1012.45
ACD/KOC (pH 5.5): 4929.95
ACD/LogD (pH 7.4): 4.26
ACD/BCF (pH 7.4): 1012.47
ACD/KOC (pH 7.4): 4930.05
Polar Surface Area: 43 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 68.4±3.0 dyne/cm
Molar Volume: 171.0±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-007  (Modified Grain method)
    Subcooled liquid VP: 4.19E-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):  0.684
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6442 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.621E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -8.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.191
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0300
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0449  (months      )
   Biowin4 (Primary Survey Model) :   3.0054  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0601
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1153
 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):  0.000559 Pa (4.19E-006 mm Hg)
  Log Koa (Koawin est  ): 12.191
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00537 
       Octanol/air (Koa) model:  0.381 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.162 
       Mackay model           :  0.301 
       Octanol/air (Koa) model:  0.968 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.9399 E-12 cm3/molecule-sec
      Half-Life =     1.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.913 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.231 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  780.9
      Log Koc:  2.893 

 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 = 1.480 (BCF = 30.23)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.263E+006  hours   (3.026E+005 days)
    Half-Life from Model Lake : 7.924E+007  hours   (3.302E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       0.000763        25.8         1000       
   Water     8.6             1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  2.12            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

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