ChemSpider 2D Image | 1,3-Dibromo-7-nitro-9H-fluoren-2-ol | C13H7Br2NO3

1,3-Dibromo-7-nitro-9H-fluoren-2-ol

  • Molecular FormulaC13H7Br2NO3
  • Average mass385.008 Da
  • Monoisotopic mass382.879242 Da
  • ChemSpider ID47300

More details:

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

1,3-Dibrom-7-nitro-9H-fluoren-2-ol [German] [ACD/IUPAC Name]
1,3-Dibromo-7-nitro-9H-fluoren-2-ol [ACD/IUPAC Name]
1,3-Dibromo-7-nitro-9H-fluorén-2-ol [French] [ACD/IUPAC Name]
9H-Fluoren-2-ol, 1,3-dibromo-7-nitro- [ACD/Index Name]
1, 3-Dibromo-7-nitro-2-fluorenol
1,3-Dibromo-7-nitro-2-fluorenol
2-Fluorenol, 1,3-dibromo-7-nitro-
73728-56-0 [RN]
9H-Fluoren-2-ol, 1,3-dibromo-7-nitro- (9CI)
Fluoren-2-ol, 1,3-dibromo-7-nitro-

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

NCIOpen2_009638 [DBID]
NSC 91587 [DBID]
NSC91587 [DBID]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 459.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.7±3.0 kJ/mol
Flash Point: 231.5±28.7 °C
Index of Refraction: 1.747
Molar Refractivity: 77.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.09
ACD/LogD (pH 5.5): 4.96
ACD/BCF (pH 5.5): 3281.28
ACD/KOC (pH 5.5): 10748.67
ACD/LogD (pH 7.4): 3.75
ACD/BCF (pH 7.4): 202.39
ACD/KOC (pH 7.4): 662.99
Polar Surface Area: 66 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 73.0±3.0 dyne/cm
Molar Volume: 191.0±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) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-009  (Modified Grain method)
    Subcooled liquid VP: 7.45E-008 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):  0.01884
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4955 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-011  atm-m3/mole
   Group Method:   6.14E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.738E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -9.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.481
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2090
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8883  (months      )
   Biowin4 (Primary Survey Model) :   2.8480  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2459
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1992
 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):  9.93E-006 Pa (7.45E-008 mm Hg)
  Log Koa (Koawin est  ): 14.481
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.302 
       Octanol/air (Koa) model:  74.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.916 
       Mackay model           :  0.96 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.8379 E-12 cm3/molecule-sec
      Half-Life =     5.820 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    69.836 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.938 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.886E+004
      Log Koc:  4.770 

 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 = 2.852 (BCF = 711.9)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.871E+008  hours   (7.796E+006 days)
    Half-Life from Model Lake : 2.041E+009  hours   (8.505E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              81.42  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.72  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       0.000368        140          1000       
   Water     5.63            1.44e+003    1000       
   Soil      71.6            2.88e+003    1000       
   Sediment  22.8            1.3e+004     0          
     Persistence Time: 3.67e+003 hr

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