ChemSpider 2D Image | 10,11,11a,12,13,14-Hexahydro-2H-benzimidazo[2,1-e]dibenzo[c,h]acridin-2-one | C27H22N2O

10,11,11a,12,13,14-Hexahydro-2H-benzimidazo[2,1-e]dibenzo[c,h]acridin-2-one

  • Molecular FormulaC27H22N2O
  • Average mass390.476 Da
  • Monoisotopic mass390.173218 Da
  • ChemSpider ID3037088

More details:

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

10,11,11a,12,13,14-Hexahydro-2H-benzimidazo[2,1-e]dibenzo[c,h]acridin-2-on [German] [ACD/IUPAC Name]
10,11,11a,12,13,14-Hexahydro-2H-benzimidazo[2,1-e]dibenzo[c,h]acridin-2-one [ACD/IUPAC Name]
10,11,11a,12,13,14-Hexahydro-2H-benzimidazo[2,1-e]dibenzo[c,h]acridin-2-one [French] [ACD/IUPAC Name]
2H-Benzimidazo[2,1-e]dibenz[c,h]acridin-2-one, 10,11,11a,12,13,14-hexahydro- [ACD/Index Name]
10,11,11a,12,13,14-hexahydro-2H-dibenzo[c,h]benzo[4,5]imidazo[2,1-e]acridin-2-one
488715-94-2 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 605.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.0±3.0 kJ/mol
    Flash Point: 320.0±31.5 °C
    Index of Refraction: 1.760
    Molar Refractivity: 117.5±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 1
    ACD/LogP: 5.13
    ACD/LogD (pH 5.5): 5.35
    ACD/BCF (pH 5.5): 6532.67
    ACD/KOC (pH 5.5): 17801.16
    ACD/LogD (pH 7.4): 5.42
    ACD/BCF (pH 7.4): 7787.17
    ACD/KOC (pH 7.4): 21219.59
    Polar Surface Area: 33 Å2
    Polarizability: 46.6±0.5 10-24cm3
    Surface Tension: 58.0±7.0 dyne/cm
    Molar Volume: 285.5±7.0 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) =  7.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.74E-011  (Modified Grain method)
    Subcooled liquid VP: 5.3E-009 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):  0.0007429
       log Kow used: 7.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00039371 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.587E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.81  (KowWin est)
  Log Kaw used:  -8.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.835
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2886
   Biowin2 (Non-Linear Model)     :   0.0031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6971  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6836  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3045
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5131
 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):  7.07E-007 Pa (5.3E-009 mm Hg)
  Log Koa (Koawin est  ): 15.835
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.25 
       Octanol/air (Koa) model:  1.68E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.5150 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.056 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    89.074997 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.526 Min
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.047E+006
      Log Koc:  6.848 

 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 = 3.694 (BCF = 4938)
       log Kow used: 7.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.008E+006  hours   (2.087E+005 days)
    Half-Life from Model Lake : 5.464E+007  hours   (2.277E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.00118         0.269        1000       
   Water     0.761           4.32e+003    1000       
   Soil      39.8            8.64e+003    1000       
   Sediment  59.4            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

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