ChemSpider 2D Image | (5R,6R)-5,6-Dihydrobenzo[k]tetraphene-5,6-diol | C22H16O2

(5R,6R)-5,6-Dihydrobenzo[k]tetraphene-5,6-diol

  • Molecular FormulaC22H16O2
  • Average mass312.361 Da
  • Monoisotopic mass312.115021 Da
  • ChemSpider ID18363

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(5R,6R)-5,6-Dihydrobenzo[k]tetraphen-5,6-diol [German] [ACD/IUPAC Name]
(5R,6R)-5,6-Dihydrobenzo[k]tetraphene-5,6-diol [ACD/IUPAC Name]
(5R,6R)-5,6-Dihydrobenzo[k]tétraphène-5,6-diol [French] [ACD/IUPAC Name]
Dibenz[a,h]anthracene-5,6-diol, 5,6-dihydro-, (5R,6R)- [ACD/Index Name]
(5R-Trans)-5,6-dihydrobenzo[k]tetraphene-5,6-diol
105453-66-5 [RN]
3719-40-2 [RN]
Dibenz(a,h)anthracene-5,6-diol
Dibenz[a,h]anthracene-5,6-diol,5,6-dihydro-, (5R-trans)- (9CI)
trans-5,6-Dihydro-5,6-dihydroxydibenz(a,h)anthracene
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 580.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.3±3.0 kJ/mol
Flash Point: 276.7±24.7 °C
Index of Refraction: 1.797
Molar Refractivity: 97.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.04
ACD/LogD (pH 5.5): 4.77
ACD/BCF (pH 5.5): 2497.34
ACD/KOC (pH 5.5): 9408.28
ACD/LogD (pH 7.4): 4.77
ACD/BCF (pH 7.4): 2497.33
ACD/KOC (pH 7.4): 9408.26
Polar Surface Area: 40 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 64.9±3.0 dyne/cm
Molar Volume: 228.3±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.08E-014  (Modified Grain method)
    Subcooled liquid VP: 8.48E-012 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):  0.1352
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.3462 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.83E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.848E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -9.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.357
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9163
   Biowin2 (Non-Linear Model)     :   0.6918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8288  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6560  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1842
   Biowin6 (MITI Non-Linear Model):   0.0747
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0226
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.13E-009 Pa (8.48E-012 mm Hg)
  Log Koa (Koawin est  ): 14.357
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.65E+003 
       Octanol/air (Koa) model:  55.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.5302 E-12 cm3/molecule-sec
      Half-Life =     0.235 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.819 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6694
      Log Koc:  3.826 

 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 = 2.704 (BCF = 506)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.83E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.656E+008  hours   (1.524E+007 days)
    Half-Life from Model Lake : 3.989E+009  hours   (1.662E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       0.351           5.64         1000       
   Water     20.2            360          1000       
   Soil      73              720          1000       
   Sediment  6.46            3.24e+003    0          
     Persistence Time: 564 hr

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