Found 1 result

Search term: 9819493 (Found by CSID)
ChemSpider 2D Image | (3beta)-13-Methylpodocarpa-6,8,11,13-tetraene-3,12-diol | C18H24O2

(3β)-13-Methylpodocarpa-6,8,11,13-tetraene-3,12-diol

  • Molecular FormulaC18H24O2
  • Average mass272.382 Da
  • Monoisotopic mass272.177643 Da
  • ChemSpider ID9819493

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(3β)-13-Methylpodocarpa-6,8,11,13-tetraen-3,12-diol [German] [ACD/IUPAC Name]
(3β)-13-Methylpodocarpa-6,8,11,13-tetraene-3,12-diol [ACD/IUPAC Name]
(3β)-13-Méthylpodocarpa-6,8,11,13-tétraène-3,12-diol [French] [ACD/IUPAC Name]
2,6-Phenanthrenediol, 1,2,3,4,4a,10a-hexahydro-1,1,4a,7-tetramethyl-, (2S,4aS,10aR)- [ACD/Index Name]
3β,12-dihydroxy-13-methyl-6,8,11,13-podocarpatetraen
3β,12-dihydroxy-13-methyl-6,8,11,13-podocarpatetraene
3b,12-dihydroxy-13-methyl-6,8,11,13-podocarpatetraen
  • Miscellaneous

    • Chemical Class:

      A diterpenoid that is podocarpa-6,8,11,13-tetraene substituted by a methyl group at position 13 and hydroxy groups at position 3 and 12. Isolated from <ital>Securinega suffruticosa</ital>, it exhibits cytotoxicity towards human cancer cells. ChEBI CHEBI:65782
      A diterpenoid that is podocarpa-6,8,11,13-tetraene substituted by a methyl group at position 13 and hydroxy groups at position 3 and 12. Isolated from Securinega suffruticosa, it exhibits cytotoxicity towards human cancer cells. ChEBI CHEBI:65782
      A diterpenoid that is podocarpa-6,8,11,13-tetraene substituted by a methyl group at position 13 and hydroxy groups at position 3 and 12. Isolated from Securinega suffruticosa, it exhibits; cytotoxici ty towards human cancer cells. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65782

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

Density: 1.1±0.1 g/cm3
Boiling Point: 410.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.8±3.0 kJ/mol
Flash Point: 188.1±23.3 °C
Index of Refraction: 1.575
Molar Refractivity: 81.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.12
ACD/LogD (pH 5.5): 4.76
ACD/BCF (pH 5.5): 2463.79
ACD/KOC (pH 5.5): 9317.61
ACD/LogD (pH 7.4): 4.76
ACD/BCF (pH 7.4): 2461.97
ACD/KOC (pH 7.4): 9310.72
Polar Surface Area: 40 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 246.4±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-008  (Modified Grain method)
    Subcooled liquid VP: 3.91E-007 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):  24.87
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.322 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.83E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.781E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -8.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.557
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5792
   Biowin2 (Non-Linear Model)     :   0.1542
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3145  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2485  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3982
   Biowin6 (MITI Non-Linear Model):   0.1024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7284
 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):  5.21E-005 Pa (3.91E-007 mm Hg)
  Log Koa (Koawin est  ): 13.557
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0575 
       Octanol/air (Koa) model:  8.85 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.675 
       Mackay model           :  0.822 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 157.9729 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.812 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.748 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.072E+004
      Log Koc:  4.030 

 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 = 2.855 (BCF = 715.8)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.83E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.414E+007  hours   (1.423E+006 days)
    Half-Life from Model Lake : 3.725E+008  hours   (1.552E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.60  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       0.000655        0.9          1000       
   Water     9.75            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  9.61            8.1e+003     0          
     Persistence Time: 2.01e+003 hr

Click to predict properties on the Chemicalize site


Advertisement