ChemSpider 2D Image | plakortide J | C17H30O4

plakortide J

  • Molecular FormulaC17H30O4
  • Average mass298.418 Da
  • Monoisotopic mass298.214417 Da
  • ChemSpider ID9316175

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

{(3S,4S,6R)-4,6-Diéthyl-6-[(1E)-4-méthyl-1-pentén-1-yl]-1,2-dioxan-3-yl}acétate de méthyle [French] [ACD/IUPAC Name]
1,2-Dioxane-3-acetic acid, 4,6-diethyl-6-[(1E)-4-methyl-1-penten-1-yl]-, methyl ester, (3S,4S,6R)- [ACD/Index Name]
Methyl {(3S,4S,6R)-4,6-diethyl-6-[(1E)-4-methyl-1-penten-1-yl]-1,2-dioxan-3-yl}acetate [ACD/IUPAC Name]
Methyl-{(3S,4S,6R)-4,6-diethyl-6-[(1E)-4-methyl-1-penten-1-yl]-1,2-dioxan-3-yl}acetat [German] [ACD/IUPAC Name]
plakortide J

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

Density: 1.0±0.1 g/cm3
Boiling Point: 333.4±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.6±3.0 kJ/mol
Flash Point: 138.7±24.9 °C
Index of Refraction: 1.472
Molar Refractivity: 85.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.10
ACD/LogD (pH 5.5): 4.79
ACD/BCF (pH 5.5): 2568.11
ACD/KOC (pH 5.5): 9598.38
ACD/LogD (pH 7.4): 4.79
ACD/BCF (pH 7.4): 2568.11
ACD/KOC (pH 7.4): 9598.38
Polar Surface Area: 45 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 34.5±3.0 dyne/cm
Molar Volume: 305.5±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) =  5.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.66E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000182 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):  0.09622
       log Kow used: 5.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2101 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Peroxy Acids

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.02E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.494E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.99  (KowWin est)
  Log Kaw used:  -2.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.474
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5957
   Biowin2 (Non-Linear Model)     :   0.7553
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4678  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4927  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4417
   Biowin6 (MITI Non-Linear Model):   0.1833
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0258
 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):  0.0243 Pa (0.000182 mm Hg)
  Log Koa (Koawin est  ): 8.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000124 
       Octanol/air (Koa) model:  7.31E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00445 
       Mackay model           :  0.00979 
       Octanol/air (Koa) model:  0.00582 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.4337 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  79.0337 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.797 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.624 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.00712 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.071E+004
      Log Koc:  4.610 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.260E-002  L/mol-sec
  Kb Half-Life at pH 8:      97.114  days   
  Kb Half-Life at pH 7:       2.659  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.912 (BCF = 8164)
       log Kow used: 5.99 (estimated)

 Volatilization from Water:
    Henry LC:  8.02E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      14.37  hours
    Half-Life from Model Lake :      301.7  hours   (12.57 days)

 Removal In Wastewater Treatment:
    Total removal:              92.13  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.27  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0741          3.34         1000       
   Water     3.99            900          1000       
   Soil      38              1.8e+003     1000       
   Sediment  57.9            8.1e+003     0          
     Persistence Time: 2.28e+003 hr

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