Found 9 results

Search term: MF = 'C_{25}H_{14}N_{2}O_{4}'
ChemSpider 2D Image | 2,2'-Dinitro-9,9'-spirobi[fluorene] | C25H14N2O4

2,2'-Dinitro-9,9'-spirobi[fluorene]

  • Molecular FormulaC25H14N2O4
  • Average mass406.390 Da
  • Monoisotopic mass406.095367 Da
  • ChemSpider ID9581991

More details:

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

2,2'-Dinitro-9,9'-spirobi[fluorene] [ACD/IUPAC Name]
2,2'-Dinitro-9,9'-spirobi[fluorene] [German] [ACD/IUPAC Name]
2,2'-Dinitro-9,9'-spirobi[fluorene] [French] [ACD/IUPAC Name]
9,9'-Spirobi[9H-fluorene], 2,2'-dinitro- [ACD/Index Name]
67665-46-7 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 592.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.1±3.0 kJ/mol
Flash Point: 277.4±22.9 °C
Index of Refraction: 1.785
Molar Refractivity: 113.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.95
ACD/LogD (pH 5.5): 5.70
ACD/BCF (pH 5.5): 12699.04
ACD/KOC (pH 5.5): 30134.73
ACD/LogD (pH 7.4): 5.70
ACD/BCF (pH 7.4): 12699.04
ACD/KOC (pH 7.4): 30134.73
Polar Surface Area: 92 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 81.9±5.0 dyne/cm
Molar Volume: 269.1±5.0 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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  726.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  318.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.37E-021  (Modified Grain method)
    Subcooled liquid VP: 1.28E-017 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):  0.01763
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9399e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.54E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.937E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -18.511  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.841
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0646
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9171  (months      )
   Biowin4 (Primary Survey Model) :   2.9981  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5202
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4202
 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):  1.71E-015 Pa (1.28E-017 mm Hg)
  Log Koa (Koawin est  ): 22.841
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E+009 
       Octanol/air (Koa) model:  1.7E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.3806 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.758 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.910000 E-17 cm3/molecule-sec
      Half-Life =     0.394 Days (at 7E11 mol/cm3)
      Half-Life =      9.452 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.385E+007
      Log Koc:  7.642 

 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 = 2.630 (BCF = 427)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  7.54E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.567E+017  hours   (6.531E+015 days)
    Half-Life from Model Lake :  1.71E+018  hours   (7.124E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       0.00508         1.31         1000       
   Water     8.66            1.44e+003    1000       
   Soil      85.6            2.88e+003    1000       
   Sediment  5.74            1.3e+004     0          
     Persistence Time: 2.73e+003 hr

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