ChemSpider 2D Image | sugiol | C20H28O2

sugiol

  • Molecular FormulaC20H28O2
  • Average mass300.435 Da
  • Monoisotopic mass300.208923 Da
  • ChemSpider ID84979

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

12-Hydroxyabieta-8(14),9(11),12-trien-7-on [German] [ACD/IUPAC Name]
12-Hydroxyabieta-8(14),9(11),12-trien-7-one [ACD/IUPAC Name]
12-Hydroxyabiéta-8(14),9(11),12-trién-7-one [French] [ACD/IUPAC Name]
511-05-7 [RN]
9(1H)-Phenanthrenone, 2,3,4,4a,10,10a-hexahydro-6-hydroxy-1,1,4a-trimethyl-7-(1-methylethyl)-, (4aS,10aS)- [ACD/Index Name]
9(1H)-Phenanthrenone, 2,3,4,4a,10,10a-hexahydro-6-hydroxy-1,1,4a-trimethyl-7-(1-methylethyl)-, (4aS-trans)-
Podocarpa-8,11,13-trien-7-one, 12-hydroxy-13-isopropyl-
sugiol
(+)-Sugiol
(4AS,10AS)-6-HYDROXY-1,1,4A-TRIMETHYL-7-PROPAN-2-YL-3,4,10,10A-TETRAHYDRO-2H-PHENANTHREN-9-ONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 122421 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 437.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.1±3.0 kJ/mol
Flash Point: 186.4±21.3 °C
Index of Refraction: 1.539
Molar Refractivity: 89.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.77
ACD/LogD (pH 5.5): 6.42
ACD/BCF (pH 5.5): 44378.19
ACD/KOC (pH 5.5): 73782.00
ACD/LogD (pH 7.4): 6.40
ACD/BCF (pH 7.4): 42318.91
ACD/KOC (pH 7.4): 70358.30
Polar Surface Area: 37 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 286.4±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) =  6.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.87E-008  (Modified Grain method)
    Subcooled liquid VP: 1.76E-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):  0.208
       log Kow used: 6.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5833 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.11E-009  atm-m3/mole
   Group Method:   7.22E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.306E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.26  (KowWin est)
  Log Kaw used:  -6.775  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.035
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4140
   Biowin2 (Non-Linear Model)     :   0.0248
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0700  (months      )
   Biowin4 (Primary Survey Model) :   3.0563  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2356
   Biowin6 (MITI Non-Linear Model):   0.0684
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2542
 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):  0.000235 Pa (1.76E-006 mm Hg)
  Log Koa (Koawin est  ): 13.035
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0128 
       Octanol/air (Koa) model:  2.66 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.316 
       Mackay model           :  0.506 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.0091 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.283 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.411 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.037E+004
      Log Koc:  4.781 

 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 = 3.282 (BCF = 1916)
       log Kow used: 6.26 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.406E+006  hours   (5.857E+004 days)
    Half-Life from Model Lake : 1.533E+007  hours   (6.389E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.99  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.22  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       0.00252         2.57         1000       
   Water     1.93            1.44e+003    1000       
   Soil      45.9            2.88e+003    1000       
   Sediment  52.2            1.3e+004     0          
     Persistence Time: 5.43e+003 hr

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