ChemSpider 2D Image | 12,13-Dihydroxy-11-isopropylpodocarpa-8(14),9(11),12-trien-7-one | C20H28O3

12,13-Dihydroxy-11-isopropylpodocarpa-8(14),9(11),12-trien-7-one

  • Molecular FormulaC20H28O3
  • Average mass316.435 Da
  • Monoisotopic mass316.203857 Da
  • ChemSpider ID9784135
  • defined stereocentres - 2 of 2 defined stereocentres


More details:



Featured data source



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

12,13-Dihydroxy-11-isopropylpodocarpa-8(14),9(11),12-trien-7-on [German] [ACD/IUPAC Name]
12,13-Dihydroxy-11-isopropylpodocarpa-8(14),9(11),12-trien-7-one [ACD/IUPAC Name]
12,13-Dihydroxy-11-isopropylpodocarpa-8(14),9(11),12-trién-7-one [French] [ACD/IUPAC Name]
9(1H)-Phenanthrenone, 2,3,4,4a,10,10a-hexahydro-6,7-dihydroxy-1,1,4a-trimethyl-5-(1-methylethyl)-, (4aS,10aS)- [ACD/Index Name]
12,13-dihydroxychina-8,11,13-trien-7-one
878808-87-8 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 482.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.6±3.0 kJ/mol
Flash Point: 259.5±25.2 °C
Index of Refraction: 1.556
Molar Refractivity: 91.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.63
ACD/LogD (pH 5.5): 6.13
ACD/BCF (pH 5.5): 26591.03
ACD/KOC (pH 5.5): 51130.68
ACD/LogD (pH 7.4): 6.09
ACD/BCF (pH 7.4): 24582.90
ACD/KOC (pH 7.4): 47269.35
Polar Surface Area: 58 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 284.8±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) =  5.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-009  (Modified Grain method)
    Subcooled liquid VP: 4.51E-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):  0.4307
       log Kow used: 5.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.723 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.28E-013  atm-m3/mole
   Group Method:   8.88E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.005E-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:  -10.757  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.537
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5222
   Biowin2 (Non-Linear Model)     :   0.0479
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0911  (months      )
   Biowin4 (Primary Survey Model) :   3.0729  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2440
   Biowin6 (MITI Non-Linear Model):   0.0627
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0781
 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):  6.01E-006 Pa (4.51E-008 mm Hg)
  Log Koa (Koawin est  ): 16.537
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.499 
       Octanol/air (Koa) model:  8.45E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.947 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.1283 E-12 cm3/molecule-sec
      Half-Life =     0.227 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.723 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.019E+005
      Log Koc:  5.008 

 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 = 2.913 (BCF = 817.9)
       log Kow used: 5.78 (estimated)

 Volatilization from Water:
    Henry LC:  8.88E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.173E+010  hours   (4.887E+008 days)
    Half-Life from Model Lake : 1.279E+011  hours   (5.331E+009 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       6.3e-006        5.45         1000       
   Water     3.01            1.44e+003    1000       
   Soil      54.4            2.88e+003    1000       
   Sediment  42.6            1.3e+004     0          
     Persistence Time: 4.83e+003 hr




                    

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