ChemSpider 2D Image | Garcinoic acid | C27H38O4

Garcinoic acid

  • Molecular FormulaC27H38O4
  • Average mass426.588 Da
  • Monoisotopic mass426.277008 Da
  • ChemSpider ID8630589

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(2E,6E,10E)-13-[(2R)-6-Hydroxy-2,8-dimethyl-3,4-dihydro-2H-chromen-2-yl]-2,6,10-trimethyl-2,6,10-tridecatrienoic acid [ACD/IUPAC Name]
(2E,6E,10E)-13-[(2R)-6-Hydroxy-2,8-dimethyl-3,4-dihydro-2H-chromen-2-yl]-2,6,10-trimethyl-2,6,10-tridecatriensäure [German] [ACD/IUPAC Name]
2,6,10-Tridecatrienoic acid, 13-[(2R)-3,4-dihydro-6-hydroxy-2,8-dimethyl-2H-1-benzopyran-2-yl]-2,6,10-trimethyl-, (2E,6E,10E)- [ACD/Index Name]
91893-83-3 [RN]
Acide (2E,6E,10E)-13-[(2R)-6-hydroxy-2,8-diméthyl-3,4-dihydro-2H-chromén-2-yl]-2,6,10-triméthyl-2,6,10-tridécatriénoïque [French] [ACD/IUPAC Name]
Garcinoic acid
(2E,6E,10E)-13-[(2R)-3,4-dihydro-6-hydroxy-2,8-dimethyl-2H-1-benzopyran-2-yl]-2,6,10-trimethyl-2,6,10-tridecatrienoic acid
(6-hydroxy-2R,8-dimethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyltrideca-2E,6E,10E-trienoic acid
d-trans-tocotrienoloic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4463788/
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 602.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.3±3.0 kJ/mol
Flash Point: 195.8±25.0 °C
Index of Refraction: 1.540
Molar Refractivity: 126.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 8.34
ACD/LogD (pH 5.5): 6.73
ACD/BCF (pH 5.5): 54306.50
ACD/KOC (pH 5.5): 56843.98
ACD/LogD (pH 7.4): 4.96
ACD/BCF (pH 7.4): 935.05
ACD/KOC (pH 7.4): 978.74
Polar Surface Area: 67 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 404.0±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) =  9.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.64E-013  (Modified Grain method)
    Subcooled liquid VP: 1.6E-010 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):  0.0001271
       log Kow used: 9.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0012972 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.76E-012  atm-m3/mole
   Group Method:   2.18E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.816E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.59  (KowWin est)
  Log Kaw used:  -9.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7903
   Biowin2 (Non-Linear Model)     :   0.5454
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2575  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4441  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2899
   Biowin6 (MITI Non-Linear Model):   0.0454
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2400
 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):  2.13E-008 Pa (1.6E-010 mm Hg)
  Log Koa (Koawin est  ): 18.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  141 
       Octanol/air (Koa) model:  2.39E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 407.8376 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.883 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    93.393753 E-17 cm3/molecule-sec
      Half-Life =     0.012 Days (at 7E11 mol/cm3)
      Half-Life =     17.670 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.735E+005
      Log Koc:  5.988 

 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: 9.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.547E+008  hours   (2.311E+007 days)
    Half-Life from Model Lake : 6.051E+009  hours   (2.521E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00293         0.201        1000       
   Water     1.89            900          1000       
   Soil      28.7            1.8e+003     1000       
   Sediment  69.4            8.1e+003     0          
     Persistence Time: 3.14e+003 hr

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