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ChemSpider 2D Image | 3,7-Difluoro-2-nitro-9H-fluorene | C13H7F2NO2

3,7-Difluoro-2-nitro-9H-fluorene

  • Molecular FormulaC13H7F2NO2
  • Average mass247.197 Da
  • Monoisotopic mass247.044479 Da
  • ChemSpider ID214757

More details:

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

3,7-Difluor-2-nitro-9H-fluoren [German] [ACD/IUPAC Name]
3,7-Difluoro-2-nitro-9H-fluorene [ACD/IUPAC Name]
3,7-Difluoro-2-nitro-9H-fluorène [French] [ACD/IUPAC Name]
9H-Fluorene, 3,7-difluoro-2-nitro- [ACD/Index Name]
2795-55-3 [RN]
3363-56-2 [RN]

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

NSC57475 [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: 382.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.6±3.0 kJ/mol
Flash Point: 234.6±16.2 °C
Index of Refraction: 1.635
Molar Refractivity: 60.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 3.75
ACD/BCF (pH 5.5): 419.39
ACD/KOC (pH 5.5): 2623.47
ACD/LogD (pH 7.4): 3.75
ACD/BCF (pH 7.4): 419.39
ACD/KOC (pH 7.4): 2623.47
Polar Surface Area: 46 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 168.6±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000133 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):  0.1878
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.8844 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.99E-007  atm-m3/mole
   Group Method:   2.28E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.442E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -4.435  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.665
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.2405
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5946  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3411  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1907
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0231
 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):  0.0177 Pa (0.000133 mm Hg)
  Log Koa (Koawin est  ): 8.665
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000169 
       Octanol/air (Koa) model:  0.000114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00607 
       Mackay model           :  0.0134 
       Octanol/air (Koa) model:  0.009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.6319 E-12 cm3/molecule-sec
      Half-Life =     2.945 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    35.340 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.487E+004
      Log Koc:  4.542 

 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 = 2.560 (BCF = 363.2)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      405.3  hours   (16.89 days)
    Half-Life from Model Lake :       4554  hours   (189.7 days)

 Removal In Wastewater Treatment:
    Total removal:              41.57  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.09  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.326           70.7         1000       
   Water     5.98            4.32e+003    1000       
   Soil      89              8.64e+003    1000       
   Sediment  4.66            3.89e+004    0          
     Persistence Time: 4.83e+003 hr

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