ChemSpider 2D Image | Indeno(1,2,3-hi)chrysene | C24H14

Indeno(1,2,3-hi)chrysene

  • Molecular FormulaC24H14
  • Average mass302.368 Da
  • Monoisotopic mass302.109558 Da
  • ChemSpider ID115577

More details:

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

111189-32-3 [RN]
5385-22-8 [RN]
Indeno(1,2,3-hi)chrysene
Indeno[1,2,3-hi]chrysen [German] [ACD/IUPAC Name]
Indeno[1,2,3-hi]chrysene [ACD/Index Name] [ACD/IUPAC Name]
Indéno[1,2,3-hi]chrysène [French] [ACD/IUPAC Name]
naphtho[1,2-b]fluoranthene
naphtho(1,2-b)fluoranthene

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

OFL7ZNF6AC [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 552.3±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 80.2±0.8 kJ/mol
Flash Point: 282.0±15.1 °C
Index of Refraction: 1.913
Molar Refractivity: 108.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 7.63
ACD/LogD (pH 5.5): 7.13
ACD/BCF (pH 5.5): 153695.53
ACD/KOC (pH 5.5): 179551.48
ACD/LogD (pH 7.4): 7.13
ACD/BCF (pH 7.4): 153695.53
ACD/KOC (pH 7.4): 179551.48
Polar Surface Area: 0 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 66.5±3.0 dyne/cm
Molar Volume: 230.2±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) =  7.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02E-008  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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):  0.005225
       log Kow used: 7.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00012087 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]:  2.300E-006 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)         :   0.6036
   Biowin2 (Non-Linear Model)     :   0.2167
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5310  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4115  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0846
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3685
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.0759
     BioHC Half-Life (days)     : 119.1000

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00016 Pa (1.2E-006 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0187 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.404 
       Mackay model           :  0.6 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 390.2278 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.735 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): 0.502 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.104E+006
      Log Koc:  6.959 

 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 = 4.202 (BCF = 1.591e+004)
       log Kow used: 7.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-006 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      444.5  hours   (18.52 days)
    Half-Life from Model Lake :       4995  hours   (208.1 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.0067          0.434        1000       
   Water     1.99            900          1000       
   Soil      28.4            1.8e+003     1000       
   Sediment  69.6            8.1e+003     0          
     Persistence Time: 3.07e+003 hr

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