ChemSpider 2D Image | Benz(a)indeno(1,2,3-cd)azulene | C20H12

Benz(a)indeno(1,2,3-cd)azulene

  • Molecular FormulaC20H12
  • Average mass252.309 Da
  • Monoisotopic mass252.093903 Da
  • ChemSpider ID121946

More details:

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

Benz(a)indeno(1,2,3-cd)azulene
Benz[a]indeno[1,2,3-cd]azulene [ACD/Index Name]
Benzo[a]indeno[1,2,3-cd]azulen [German] [ACD/IUPAC Name]
Benzo[a]indeno[1,2,3-cd]azulene [ACD/IUPAC Name]
Benzo[a]indéno[1,2,3-cd]azulène [French] [ACD/IUPAC Name]
4670-86-4 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 532.8±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 77.8±0.8 kJ/mol
Flash Point: 318.2±15.3 °C
Index of Refraction: 1.762
Molar Refractivity: 81.1±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.32
ACD/LogD (pH 5.5): 4.68
ACD/BCF (pH 5.5): 2127.10
ACD/KOC (pH 5.5): 8387.40
ACD/LogD (pH 7.4): 4.68
ACD/BCF (pH 7.4): 2127.10
ACD/KOC (pH 7.4): 8387.40
Polar Surface Area: 0 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 57.5±5.0 dyne/cm
Molar Volume: 196.7±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) =  5.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-006  (Modified Grain method)
    Subcooled liquid VP: 2.46E-005 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):  0.03136
       log Kow used: 5.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0028982 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.704E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6274
   Biowin2 (Non-Linear Model)     :   0.3603
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6416  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4837  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0520
   Biowin6 (MITI Non-Linear Model):   0.0245
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2214
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.5075
     BioHC Half-Life (days)     :  32.1738

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00328 Pa (2.46E-005 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000915 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.032 
       Mackay model           :  0.0682 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 243.4424 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.527 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    11.820000 E-17 cm3/molecule-sec
      Half-Life =     0.097 Days (at 7E11 mol/cm3)
      Half-Life =      2.327 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0501 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.199E+005
      Log Koc:  5.914 

 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 = 3.587 (BCF = 3863)
       log Kow used: 5.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-005 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      56.18  hours   (2.341 days)
    Half-Life from Model Lake :      746.1  hours   (31.09 days)

 Removal In Wastewater Treatment:
    Total removal:              89.11  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.31  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.019           0.726        1000       
   Water     6.57            900          1000       
   Soil      45.5            1.8e+003     1000       
   Sediment  47.9            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

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