ChemSpider 2D Image | 1,2,3,7,8,9-Hexahydronaphtho[7,8,1,2,3-nopqr]tetraphene | C22H18

1,2,3,7,8,9-Hexahydronaphtho[7,8,1,2,3-nopqr]tetraphene

  • Molecular FormulaC22H18
  • Average mass282.378 Da
  • Monoisotopic mass282.140839 Da
  • ChemSpider ID85251

More details:

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

1,2,3,7,8,9-Hexahydronaphtho[7,8,1,2,3-nopqr]tetraphen [German] [ACD/IUPAC Name]
1,2,3,7,8,9-Hexahydronaphtho[7,8,1,2,3-nopqr]tetraphene [ACD/IUPAC Name]
1,2,3,7,8,9-Hexahydronaphto[7,8,1,2,3-nopqr]tétraphène [French] [ACD/IUPAC Name]
Dibenzo[def,mno]chrysene, 1,2,3,7,8,9-hexahydro- [ACD/Index Name]
1,2,3,7,8,9-Hexahydroanthanthrene
1,2,3,7,8,9-Hexahydrodibenzo(def,mno)chrysene
35281-34-6 [RN]
36333-46-7 [RN]
Dibenzo(def,mno)chrysene, 1,2,3,7,8,9-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: 519.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 76.3±0.8 kJ/mol
Flash Point: 261.8±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): 7.10
ACD/BCF (pH 5.5): 145970.69
ACD/KOC (pH 5.5): 173044.67
ACD/LogD (pH 7.4): 7.10
ACD/BCF (pH 7.4): 145970.69
ACD/KOC (pH 7.4): 173044.67
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) =  6.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-007  (Modified Grain method)
    Subcooled liquid VP: 4.73E-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):  0.04005
       log Kow used: 6.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.04549 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.12E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.651E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.54  (KowWin est)
  Log Kaw used:  -2.536  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.076
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7224
   Biowin2 (Non-Linear Model)     :   0.5382
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4254  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3033  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1172
   Biowin6 (MITI Non-Linear Model):   0.0112
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3944
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.5073
     BioHC Half-Life (days)     : 321.6247

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000631 Pa (4.73E-006 mm Hg)
  Log Koa (Koawin est  ): 9.076
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00476 
       Octanol/air (Koa) model:  0.000292 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.147 
       Mackay model           :  0.276 
       Octanol/air (Koa) model:  0.0229 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 340.6269 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.609 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   771.985046 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      2.138 Min
   Fraction sorbed to airborne particulates (phi): 0.211 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.648E+005
      Log Koc:  5.984 

 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 = 4.339 (BCF = 2.181e+004)
       log Kow used: 6.54 (estimated)

 Volatilization from Water:
    Henry LC:  7.12E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      15.53  hours
    Half-Life from Model Lake :      310.4  hours   (12.93 days)

 Removal In Wastewater Treatment:
    Total removal:              93.49  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.69  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00061         0.034        1000       
   Water     2.58            900          1000       
   Soil      31.2            1.8e+003     1000       
   Sediment  66.3            8.1e+003     0          
     Persistence Time: 2.78e+003 hr

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