ChemSpider 2D Image | Dibenzo[ghi,mno]fluoranthene | C20H10


  • Molecular FormulaC20H10
  • Average mass250.293 Da
  • Monoisotopic mass250.078247 Da
  • ChemSpider ID10006487

More details:

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

5821-51-2 [RN]
Dibenzo[ghi,mno]fluoranthen [German] [ACD/IUPAC Name]
Dibenzo[ghi,mno]fluoranthene [ACD/Index Name] [ACD/IUPAC Name]
Dibenzo[ghi,mno]fluoranthène [French] [ACD/IUPAC Name]
(2S,4R)-4-(aminomethyl)-1-(tert-butoxycarbonyl)pyrrolidine-2-carboxylic acid
[5821-51-2] [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: 438.0±12.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 66.8±0.8 kJ/mol
    Flash Point: 210.1±13.7 °C
    Index of Refraction: 2.154
    Molar Refractivity: 93.5±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 1
    ACD/LogP: 6.15
    ACD/LogD (pH 5.5): 6.21
    ACD/BCF (pH 5.5): 31031.56
    ACD/KOC (pH 5.5): 57123.83
    ACD/LogD (pH 7.4): 6.21
    ACD/BCF (pH 7.4): 31031.56
    ACD/KOC (pH 7.4): 57123.83
    Polar Surface Area: 0 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 85.8±3.0 dyne/cm
    Molar Volume: 170.6±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) =  5.31
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  422.63  (Adapted Stein & Brown method)
        Melting Pt (deg C):  159.25  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.8E-008  (Modified Grain method)
        Subcooled liquid VP: 2.33E-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):  0.05271
           log Kow used: 5.31 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.0023644 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.73E-007  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.123E-007 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.31  (KowWin est)
      Log Kaw used:  -5.150  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.460
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.0294
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8445  (months      )
       Biowin4 (Primary Survey Model) :   2.7829  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0426
       Biowin6 (MITI Non-Linear Model):   0.0239
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.0744
     Ready Biodegradability Prediction:   NO
     Hydrocarbon Biodegradation (BioHCwin v1.01):
         LOG BioHC Half-Life (days) :   2.7664
         BioHC Half-Life (days)     : 584.0189
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  0.000311 Pa (2.33E-006 mm Hg)
      Log Koa (Koawin est  ): 10.460
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00966 
           Octanol/air (Koa) model:  0.00708 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.259 
           Mackay model           :  0.436 
           Octanol/air (Koa) model:  0.362 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  64.8383 E-12 cm3/molecule-sec
          Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.980 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
          Half-Life =     0.546 Days (at 7E11 mol/cm3)
          Half-Life =     13.097 Hrs
       Fraction sorbed to airborne particulates (phi): 0.347 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  6.515E+005
          Log Koc:  5.814 
     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 = 3.389 (BCF = 2447)
           log Kow used: 5.31 (estimated)
     Volatilization from Water:
        Henry LC:  1.73E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       5356  hours   (223.2 days)
        Half-Life from Model Lake : 5.856E+004  hours   (2440 days)
     Removal In Wastewater Treatment:
        Total removal:              85.36  percent
        Total biodegradation:        0.73  percent
        Total sludge adsorption:    84.63  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       0.0481          3.04         1000       
       Water     6.53            1.44e+003    1000       
       Soil      55              2.88e+003    1000       
       Sediment  38.4            1.3e+004     0          
         Persistence Time: 2.69e+003 hr

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