ChemSpider 2D Image | (9S)-7,8,9,10-Tetrahydrobenzo[pqr]tetraphen-9-ol | C20H16O

(9S)-7,8,9,10-Tetrahydrobenzo[pqr]tetraphen-9-ol

  • Molecular FormulaC20H16O
  • Average mass272.340 Da
  • Monoisotopic mass272.120117 Da
  • ChemSpider ID4451412
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(9S)-7,8,9,10-Tetrahydrobenzo[pqr]tetraphen-9-ol [ACD/IUPAC Name]
(9S)-7,8,9,10-Tetrahydrobenzo[pqr]tetraphen-9-ol [German] [ACD/IUPAC Name]
(9S)-7,8,9,10-Tétrahydrobenzo[pqr]tétraphén-9-ol [French] [ACD/IUPAC Name]
(9S,10R)-9-HYDROXY-7,8,9,10-TETRAHYDROBENZO[A]PYRENE
Benzo[a]pyren-9-ol, 7,8,9,10-tetrahydro-, (9S)- [ACD/Index Name]
TBC

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

Density: 1.3±0.1 g/cm3
Boiling Point: 504.1±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 188.0±19.3 °C
Index of Refraction: 1.836
Molar Refractivity: 90.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.12
ACD/LogD (pH 5.5): 5.30
ACD/BCF (pH 5.5): 6233.52
ACD/KOC (pH 5.5): 18107.65
ACD/LogD (pH 7.4): 5.30
ACD/BCF (pH 7.4): 6233.52
ACD/KOC (pH 7.4): 18107.65
Polar Surface Area: 20 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 64.3±3.0 dyne/cm
Molar Volume: 205.8±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) =  5.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.23E-011  (Modified Grain method)
    Subcooled liquid VP: 2.84E-009 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):  0.118
       log Kow used: 5.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13784 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-010  atm-m3/mole
   Group Method:   1.77E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.892E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.36  (KowWin est)
  Log Kaw used:  -7.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.291
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2287
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8082  (months      )
   Biowin4 (Primary Survey Model) :   2.7450  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0496
   Biowin6 (MITI Non-Linear Model):   0.0289
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1187
 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):  3.79E-007 Pa (2.84E-009 mm Hg)
  Log Koa (Koawin est  ): 13.291
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.92 
       Octanol/air (Koa) model:  4.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.4899 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.776 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.854E+004
      Log Koc:  4.586 

 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 = 3.427 (BCF = 2670)
       log Kow used: 5.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.459E+007  hours   (2.275E+006 days)
    Half-Life from Model Lake : 5.955E+008  hours   (2.481E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              86.24  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.51  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       0.012           1.55         1000       
   Water     5.41            1.44e+003    1000       
   Soil      59.4            2.88e+003    1000       
   Sediment  35.2            1.3e+004     0          
     Persistence Time: 3.29e+003 hr




                    

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