ChemSpider 2D Image | juncusol | C18H18O2

juncusol

  • Molecular FormulaC18H18O2
  • Average mass266.334 Da
  • Monoisotopic mass266.130676 Da
  • ChemSpider ID65579

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

1,6-Dimethyl-5-vinyl-9,10-dihydro-2,7-phenanthrendiol [German] [ACD/IUPAC Name]
1,6-Dimethyl-5-vinyl-9,10-dihydro-2,7-phenanthrenediol [ACD/IUPAC Name]
1,6-Diméthyl-5-vinyl-9,10-dihydro-2,7-phénanthrènediol [French] [ACD/IUPAC Name]
1,6-Dimethyl-5-vinyl-9,10-dihydrophenanthrene-2,7-diol
2,7-Phenanthrenediol, 5-ethenyl-9,10-dihydro-1,6-dimethyl- [ACD/Index Name]
5-ethenyl-1,6-dimethyl-9,10-dihydrophenanthrene-2,7-diol
62023-90-9 [RN]
juncusol
1,6-Dimethyl-5-vinyl-9,10-dihydro-phenanthrene-2,7-diol
2,7-Phenanthrenediol, 5-ethenyl-9,10-dihydro-1, 6-dimethyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCI60_001834 [DBID]
NSC 220968 [DBID]
NSC220968 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 503.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 80.2±3.0 kJ/mol
    Flash Point: 242.3±24.7 °C
    Index of Refraction: 1.670
    Molar Refractivity: 82.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 5.12
    ACD/LogD (pH 5.5): 5.10
    ACD/BCF (pH 5.5): 4408.90
    ACD/KOC (pH 5.5): 14131.85
    ACD/LogD (pH 7.4): 5.10
    ACD/BCF (pH 7.4): 4391.40
    ACD/KOC (pH 7.4): 14075.73
    Polar Surface Area: 40 Å2
    Polarizability: 32.8±0.5 10-24cm3
    Surface Tension: 52.9±3.0 dyne/cm
    Molar Volume: 221.4±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) =  5.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-009  (Modified Grain method)
    Subcooled liquid VP: 7.33E-008 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):  0.06611
       log Kow used: 5.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9209 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-012  atm-m3/mole
   Group Method:   6.14E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.807E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.78  (KowWin est)
  Log Kaw used:  -10.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.992
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0710
   Biowin2 (Non-Linear Model)     :   0.9662
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4239  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2687  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0630
   Biowin6 (MITI Non-Linear Model):   0.0331
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4965
 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):  9.77E-006 Pa (7.33E-008 mm Hg)
  Log Koa (Koawin est  ): 15.992
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.307 
       Octanol/air (Koa) model:  2.41E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.917 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.8569 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.756 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.972E+005
      Log Koc:  5.697 

 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 = 3.747 (BCF = 5585)
       log Kow used: 5.78 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.556E+009  hours   (6.484E+007 days)
    Half-Life from Model Lake : 1.698E+010  hours   (7.074E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              90.94  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.18  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       4.22e-005       1.35         1000       
   Water     4.09            900          1000       
   Soil      52.8            1.8e+003     1000       
   Sediment  43.1            8.1e+003     0          
     Persistence Time: 3.11e+003 hr

    Click to predict properties on the Chemicalize site


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