ChemSpider 2D Image | 5,6,7,8,9,10-HEXAHYDROBENZ[GHI]PERYLENE | C22H18

5,6,7,8,9,10-HEXAHYDROBENZ[GHI]PERYLENE

  • Molecular FormulaC22H18
  • Average mass282.378 Da
  • Monoisotopic mass282.140839 Da
  • ChemSpider ID34044

More details:

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

35281-51-7 [RN]
5,6,7,8,9,10-HEXAHYDROBENZ[GHI]PERYLENE
5,6,7,8,9,10-Hexahydrobenzo[ghi]perylen [German] [ACD/IUPAC Name]
5,6,7,8,9,10-Hexahydrobenzo[ghi]perylene [ACD/IUPAC Name]
5,6,7,8,9,10-Hexahydrobenzo[ghi]pérylène [French] [ACD/IUPAC Name]
Benzo[ghi]perylene, 5,6,7,8,9,10-hexahydro- [ACD/Index Name]
5,6,7,8,9,10-Hexahydrobenzo(ghi)perylene
Benzo(ghi)perylene, 5,6,7,8,9,10-hexahydro-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 512.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 75.4±0.8 kJ/mol
Flash Point: 257.1±22.8 °C
Index of Refraction: 1.832
Molar Refractivity: 96.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 7.47
ACD/LogD (pH 5.5): 7.07
ACD/BCF (pH 5.5): 139974.22
ACD/KOC (pH 5.5): 167926.27
ACD/LogD (pH 7.4): 7.07
ACD/BCF (pH 7.4): 139974.22
ACD/KOC (pH 7.4): 167926.27
Polar Surface Area: 0 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 63.8±3.0 dyne/cm
Molar Volume: 220.2±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) =  7.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.73E-009  (Modified Grain method)
    Subcooled liquid VP: 4.35E-007 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):  0.0002248
       log Kow used: 7.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00019968 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.22E-006  atm-m3/mole
   Group Method:   1.47E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.608E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.88  (KowWin est)
  Log Kaw used:  -3.763  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.643
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1745
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4764  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4640  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2620
   Biowin6 (MITI Non-Linear Model):   0.0072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4637
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   4.3351
     BioHC Half-Life (days)     : 21634.2695

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.8E-005 Pa (4.35E-007 mm Hg)
  Log Koa (Koawin est  ): 11.643
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0517 
       Octanol/air (Koa) model:  0.108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.651 
       Mackay model           :  0.805 
       Octanol/air (Koa) model:  0.896 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.4214 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.619 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.728 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.676E+006
      Log Koc:  6.428 

 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 = 3.605 (BCF = 4027)
       log Kow used: 7.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       6695  hours   (278.9 days)
    Half-Life from Model Lake : 7.317E+004  hours   (3049 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       0.00519         1.24         1000       
   Water     0.754           4.32e+003    1000       
   Soil      40.1            8.64e+003    1000       
   Sediment  59.2            3.89e+004    0          
     Persistence Time: 1.08e+004 hr

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