ChemSpider 2D Image | 1,2-Dihydro-1,2,9-chrysenetriol | C18H14O3

1,2-Dihydro-1,2,9-chrysenetriol

  • Molecular FormulaC18H14O3
  • Average mass278.302 Da
  • Monoisotopic mass278.094299 Da
  • ChemSpider ID19967155

More details:

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

1,2,9-Chrysenetriol, 1,2-dihydro- [ACD/Index Name]
1,2-Dihydro-1,2,9-chrysenetriol [ACD/IUPAC Name]
1,2-Dihydro-1,2,9-chrysènetriol [French] [ACD/IUPAC Name]
1,2-Dihydro-1,2,9-chrysentriol [German] [ACD/IUPAC Name]
9-Hydroxy-trans-1,2-dihydroxy-1,2-dihydrochrysene
96383-86-7 [RN]
9-hydroxy-1,2-dihydro-1,2-dihydroxychrysene

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

Density: 1.5±0.1 g/cm3
Boiling Point: 587.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.3±3.0 kJ/mol
Flash Point: 287.8±24.7 °C
Index of Refraction: 1.828
Molar Refractivity: 83.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.64
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 79.16
ACD/KOC (pH 5.5): 795.36
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 78.57
ACD/KOC (pH 7.4): 789.40
Polar Surface Area: 61 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 75.7±3.0 dyne/cm
Molar Volume: 190.2±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-012  (Modified Grain method)
    Subcooled liquid VP: 1.23E-010 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):  14.8
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  433.56 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Benzyl Alcohols
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.489E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -12.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.883
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0483
   Biowin2 (Non-Linear Model)     :   0.9003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9605  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7448  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3433
   Biowin6 (MITI Non-Linear Model):   0.1212
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4398
 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):  1.64E-008 Pa (1.23E-010 mm Hg)
  Log Koa (Koawin est  ): 15.883
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  183 
       Octanol/air (Koa) model:  1.87E+003 
   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 = 144.3625 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.889 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  956.4
      Log Koc:  2.981 

 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 = 1.567 (BCF = 36.89)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.501E+011  hours   (1.459E+010 days)
    Half-Life from Model Lake : 3.819E+012  hours   (1.591E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.21  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  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       0.000485        0.945        1000       
   Water     17              360          1000       
   Soil      82.7            720          1000       
   Sediment  0.255           3.24e+003    0          
     Persistence Time: 770 hr

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