ChemSpider 2D Image | 2-Isopropyl-8,8-dimethyl-7,8-dihydro-3,4,5(6H)-phenanthrenetrione | C19H20O3

2-Isopropyl-8,8-dimethyl-7,8-dihydro-3,4,5(6H)-phenanthrenetrione

  • Molecular FormulaC19H20O3
  • Average mass296.360 Da
  • Monoisotopic mass296.141235 Da
  • ChemSpider ID8147390

More details:

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

142546-16-5 [RN]
2-Isopropyl-8,8-dimethyl-7,8-dihydro-3,4,5(6H)-phenanthrenetrione [ACD/IUPAC Name]
2-Isopropyl-8,8-diméthyl-7,8-dihydro-3,4,5(6H)-phénanthrènetrione [French] [ACD/IUPAC Name]
2-Isopropyl-8,8-dimethyl-7,8-dihydro-3,4,5(6H)-phenanthrentrion [German] [ACD/IUPAC Name]
3,4,5(6H)-Phenanthrenetrione, 7,8-dihydro-8,8-dimethyl-2-(1-methylethyl)- [ACD/Index Name]
7,8-Dihydro-8,8-dimethyl-2-(1-methylethyl)-3,4,5(6H)-phenanthrenetrione
1-Oxomiltirone
8,8-dimethyl-2-propan-2-yl-6,7-dihydrophenanthrene-3,4,5-trione
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL485479/

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 463.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.5±3.0 kJ/mol
    Flash Point: 200.4±23.9 °C
    Index of Refraction: 1.566
    Molar Refractivity: 83.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.38
    ACD/LogD (pH 5.5): 3.88
    ACD/BCF (pH 5.5): 528.10
    ACD/KOC (pH 5.5): 3094.03
    ACD/LogD (pH 7.4): 3.88
    ACD/BCF (pH 7.4): 528.10
    ACD/KOC (pH 7.4): 3094.03
    Polar Surface Area: 51 Å2
    Polarizability: 32.9±0.5 10-24cm3
    Surface Tension: 43.6±3.0 dyne/cm
    Molar Volume: 254.4±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) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.18E-008  (Modified Grain method)
    Subcooled liquid VP: 1.34E-006 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):  0.635
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.532 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.953E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -9.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.048
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4294
   Biowin2 (Non-Linear Model)     :   0.0331
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3096  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2445  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0288
   Biowin6 (MITI Non-Linear Model):   0.0167
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8786
 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):  0.000179 Pa (1.34E-006 mm Hg)
  Log Koa (Koawin est  ): 14.048
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0168 
       Octanol/air (Koa) model:  27.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.378 
       Mackay model           :  0.573 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.9179 E-12 cm3/molecule-sec
      Half-Life =     0.268 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.215 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
   Fraction sorbed to airborne particulates (phi): 0.475 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  262.3
      Log Koc:  2.419 

 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 = 2.344 (BCF = 220.7)
       log Kow used: 5.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   4.2E+007  hours   (1.75E+006 days)
    Half-Life from Model Lake : 4.582E+008  hours   (1.909E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              78.93  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.25  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       0.000259        1.53         1000       
   Water     7.96            900          1000       
   Soil      72.2            1.8e+003     1000       
   Sediment  19.8            8.1e+003     0          
     Persistence Time: 2.27e+003 hr

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