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Search term: MF = 'C_{20}H_{12}'

ChemSpider 2D Image | Azuleno[1,2,3-cd]phenalene | C20H12

Azuleno[1,2,3-cd]phenalene

  • Molecular FormulaC20H12
  • Average mass252.309 Da
  • Monoisotopic mass252.093903 Da
  • ChemSpider ID110126

More details:






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

Azuleno[1,2,3-cd]phenalen [German] [ACD/IUPAC Name]
Azuleno[1,2,3-cd]phenalene [ACD/Index Name] [ACD/IUPAC Name]
Azuléno[1,2,3-cd]phénalène [French] [ACD/IUPAC Name]
54100-60-6 [RN]
Azuleno(1,2,3-cd)phenolene
Azuleno[1,2,3-c,d]phenalene

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 467.5±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 70.2±0.8 kJ/mol
Flash Point: 228.6±13.7 °C
Index of Refraction: 1.887
Molar Refractivity: 90.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.40
ACD/LogD (pH 5.5): 5.68
ACD/BCF (pH 5.5): 12136.58
ACD/KOC (pH 5.5): 29173.26
ACD/LogD (pH 7.4): 5.68
ACD/BCF (pH 7.4): 12136.58
ACD/KOC (pH 7.4): 29173.26
Polar Surface Area: 0 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 63.5±3.0 dyne/cm
Molar Volume: 196.1±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) =  5.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.06E-007  (Modified Grain method)
    Subcooled liquid VP: 1.09E-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):  0.02738
       log Kow used: 5.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0042272 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.348E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.64  (KowWin est)
  Log Kaw used:  -3.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.876
      Log Koa (experimental database):  None

 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)    :   0.0459
   Biowin6 (MITI Non-Linear Model):   0.0187
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1557
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.3618
     BioHC Half-Life (days)     :  23.0013

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00145 Pa (1.09E-005 mm Hg)
  Log Koa (Koawin est  ): 8.876
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00206 
       Octanol/air (Koa) model:  0.000185 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0694 
       Mackay model           :  0.142 
       Octanol/air (Koa) model:  0.0145 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 338.8862 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.725 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    21.540001 E-17 cm3/molecule-sec
      Half-Life =     0.053 Days (at 7E11 mol/cm3)
      Half-Life =      1.277 Hrs
   Fraction sorbed to airborne particulates (phi): 0.106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.031E+005
      Log Koc:  5.905 

 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 = 3.640 (BCF = 4367)
       log Kow used: 5.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      67.11  hours   (2.796 days)
    Half-Life from Model Lake :      865.4  hours   (36.06 days)

 Removal In Wastewater Treatment:
    Total removal:              89.82  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    89.03  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0118          0.475        1000       
   Water     6.09            900          1000       
   Soil      43.5            1.8e+003     1000       
   Sediment  50.4            8.1e+003     0          
     Persistence Time: 1.99e+003 hr




                    

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