ChemSpider 2D Image | 10-Hydroxy-2-isopropyl-3-methoxy-8,8-dimethyl-1,4,7(8H)-phenanthrenetrione | C20H20O5

10-Hydroxy-2-isopropyl-3-methoxy-8,8-dimethyl-1,4,7(8H)-phenanthrenetrione

  • Molecular FormulaC20H20O5
  • Average mass340.370 Da
  • Monoisotopic mass340.131073 Da
  • ChemSpider ID154352

More details:

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

1,4,7(8H)-Phenanthrenetrione, 10-hydroxy-3-methoxy-8,8-dimethyl-2-(1-methylethyl)- [ACD/Index Name]
10-Hydroxy-2-isopropyl-3-methoxy-8,8-dimethyl-1,4,7(8H)-phenanthrenetrione [ACD/IUPAC Name]
10-Hydroxy-2-isopropyl-3-méthoxy-8,8-diméthyl-1,4,7(8H)-phénanthrènetrione [French] [ACD/IUPAC Name]
10-Hydroxy-2-isopropyl-3-methoxy-8,8-dimethyl-1,4,7(8H)-phenanthrentrion [German] [ACD/IUPAC Name]
10-hydroxy-3-methoxy-8,8-dimethyl-2-(propan-2-yl)phenanthrene-1,4,7(8H)-trione
10-hydroxy-3-methoxy-8,8-dimethyl-2-propan-2-ylphenanthrene-1,4,7-trione
172923-90-9 [RN]
7-hydroxy-12-methoxy-20-norabieta-1,5(10),6,8,12-pentaene-3,11,14-trione
Agastaquinone

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

Density: 1.3±0.1 g/cm3
Boiling Point: 577.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.7±3.0 kJ/mol
Flash Point: 208.5±23.6 °C
Index of Refraction: 1.608
Molar Refractivity: 90.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.54
ACD/LogD (pH 5.5): 3.75
ACD/BCF (pH 5.5): 400.35
ACD/KOC (pH 5.5): 2401.02
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 27.21
ACD/KOC (pH 7.4): 163.19
Polar Surface Area: 81 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 55.3±5.0 dyne/cm
Molar Volume: 261.6±5.0 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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.92E-011  (Modified Grain method)
    Subcooled liquid VP: 6.13E-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):  24.36
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64.622 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.57E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.272E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -11.571  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.131
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1905
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2151  (months      )
   Biowin4 (Primary Survey Model) :   3.1665  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1580
   Biowin6 (MITI Non-Linear Model):   0.0209
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6565
 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):  8.17E-007 Pa (6.13E-009 mm Hg)
  Log Koa (Koawin est  ): 15.131
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.67 
       Octanol/air (Koa) model:  332 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.1065 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.295 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.787499 E-17 cm3/molecule-sec
      Half-Life =     0.147 Days (at 7E11 mol/cm3)
      Half-Life =      3.532 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1106
      Log Koc:  3.044 

 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 = 1.204 (BCF = 16)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  6.57E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.644E+010  hours   (6.85E+008 days)
    Half-Life from Model Lake : 1.794E+011  hours   (7.473E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       6.29e-005       1.49         1000       
   Water     9.1             1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.912           1.3e+004     0          
     Persistence Time: 2.84e+003 hr

Click to predict properties on the Chemicalize site


Advertisement