ChemSpider 2D Image | plakoric acid | C23H36O4

plakoric acid

  • Molecular FormulaC23H36O4
  • Average mass376.530 Da
  • Monoisotopic mass376.261353 Da
  • ChemSpider ID8266500

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1,2-Dioxane-3-propanoic acid, 3,6-dimethyl-6-(8-phenyloctyl)-, (3R,6S)- [ACD/Index Name]
3-[(3R,6S)-3,6-Dimethyl-6-(8-phenyloctyl)-1,2-dioxan-3-yl]propanoic acid [ACD/IUPAC Name]
3-[(3R,6S)-3,6-Dimethyl-6-(8-phenyloctyl)-1,2-dioxan-3-yl]propansäure [German] [ACD/IUPAC Name]
Acide 3-[(3R,6S)-3,6-diméthyl-6-(8-phényloctyl)-1,2-dioxan-3-yl]propanoïque [French] [ACD/IUPAC Name]
plakoric acid
1,2-Dioxane-3-propanoicacid, 3,6-dimethyl-6-(8-phenyloctyl)-, (3R,6S)-
162559-03-7 [RN]
CHEMBL479901
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL479901/
NSC-664242

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

Density: 1.0±0.1 g/cm3
Boiling Point: 482.1±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±3.0 kJ/mol
Flash Point: 155.3±13.6 °C
Index of Refraction: 1.493
Molar Refractivity: 108.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.94
ACD/LogD (pH 5.5): 5.45
ACD/BCF (pH 5.5): 4890.21
ACD/KOC (pH 5.5): 8249.09
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 76.90
ACD/KOC (pH 7.4): 129.73
Polar Surface Area: 56 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 371.4±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) =  8.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-009  (Modified Grain method)
    Subcooled liquid VP: 1.27E-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):  0.001
       log Kow used: 8.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00090663 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Peroxy Acids-acid
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.869E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.23  (KowWin est)
  Log Kaw used:  -5.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.134
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4559
   Biowin2 (Non-Linear Model)     :   0.0592
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2546  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3195  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3787
   Biowin6 (MITI Non-Linear Model):   0.1739
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1916
 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):  1.69E-005 Pa (1.27E-007 mm Hg)
  Log Koa (Koawin est  ): 14.134
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.177 
       Octanol/air (Koa) model:  33.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.865 
       Mackay model           :  0.934 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.8406 E-12 cm3/molecule-sec
      Half-Life =     0.490 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.877 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.899 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.447E+005
      Log Koc:  5.736 

 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 = 1.000 (BCF = 10)
       log Kow used: 8.23 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.725E+004  hours   (1552 days)
    Half-Life from Model Lake : 4.065E+005  hours   (1.694E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0933          11.8         1000       
   Water     1.79            900          1000       
   Soil      32.9            1.8e+003     1000       
   Sediment  65.2            8.1e+003     0          
     Persistence Time: 3.43e+003 hr

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