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Search term: 5947-49-9 (Found by approved synonym)

ChemSpider 2D Image | (+)-podocarpic acid | C17H22O3

(+)-podocarpic acid

  • Molecular FormulaC17H22O3
  • Average mass274.355 Da
  • Monoisotopic mass274.156891 Da
  • ChemSpider ID83970
  • defined stereocentres - 3 of 3 defined stereocentres


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(+)-podocarpic acid
12-Hydroxypodocarpa-8,11,13-trien-16-oic acid [ACD/IUPAC Name]
12-Hydroxypodocarpa-8,11,13-trien-16-säure [German] [ACD/IUPAC Name]
1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-6-hydroxy-1,4a-dimethyl-, (1S,4aS,10aR)- [ACD/Index Name]
227-706-3 [EINECS]
5947-49-9 [RN]
7K80G5Z96Y
Acide 12-hydroxypodocarpa-8,11,13-trién-16-oïque [French] [ACD/IUPAC Name]
Podocarpa-8,11,13-trien-16-oic acid, 12-hydroxy-
Podocarpic Acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

119792_ALDRICH [DBID]
C09171 [DBID]
CHEBI:8277 [DBID]
NSC 231784 [DBID]
TimTec1_001673 [DBID]
  • Miscellaneous
    • Chemical Class:

      An abietane diterpenoid lacking the isopropyl substituent with an aromatic C-ring and a hydroxy group at the 12-position. ChEBI CHEBI:8277

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

Density: 1.2±0.1 g/cm3
Boiling Point: 449.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.6±3.0 kJ/mol
Flash Point: 239.8±25.2 °C
Index of Refraction: 1.576
Molar Refractivity: 76.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.27
ACD/LogD (pH 5.5): 3.33
ACD/BCF (pH 5.5): 121.30
ACD/KOC (pH 5.5): 592.62
ACD/LogD (pH 7.4): 1.53
ACD/BCF (pH 7.4): 1.91
ACD/KOC (pH 7.4): 9.32
Polar Surface Area: 58 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 48.2±3.0 dyne/cm
Molar Volume: 232.1±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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-008  (Modified Grain method)
    MP  (exp database):  193.5 deg C
    Subcooled liquid VP: 9.39E-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):  19.76
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82.932 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.52E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.905E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -9.410  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.000
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4922
   Biowin2 (Non-Linear Model)     :   0.0993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5148  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5017  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3377
   Biowin6 (MITI Non-Linear Model):   0.1321
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5727
 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):  0.000125 Pa (9.39E-007 mm Hg)
  Log Koa (Koawin est  ): 14.000
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.024 
       Octanol/air (Koa) model:  24.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.464 
       Mackay model           :  0.657 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.8597 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.273 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.561 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7211
      Log Koc:  3.858 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  9.52E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.019E+008  hours   (4.244E+006 days)
    Half-Life from Model Lake : 1.111E+009  hours   (4.63E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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       0.000196        2.54         1000       
   Water     9.76            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  8.99            8.1e+003     0          
     Persistence Time: 2.02e+003 hr




                    

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