ChemSpider 2D Image | (6S)-6-[(1E,3E,6E,9E)-1,3,6,9-Pentadecatetraen-1-yl]tetrahydro-2H-pyran-2-one | C20H30O2

(6S)-6-[(1E,3E,6E,9E)-1,3,6,9-Pentadecatetraen-1-yl]tetrahydro-2H-pyran-2-one

  • Molecular FormulaC20H30O2
  • Average mass302.451 Da
  • Monoisotopic mass302.224579 Da
  • ChemSpider ID8033277
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(6S)-6-[(1E,3E,6E,9E)-1,3,6,9-Pentadecatetraen-1-yl]tetrahydro-2H-pyran-2-on [German] [ACD/IUPAC Name]
(6S)-6-[(1E,3E,6E,9E)-1,3,6,9-Pentadecatetraen-1-yl]tetrahydro-2H-pyran-2-one [ACD/IUPAC Name]
(6S)-6-[(1E,3E,6E,9E)-1,3,6,9-Pentadécatétraén-1-yl]tétrahydro-2H-pyran-2-one [French] [ACD/IUPAC Name]
2H-Pyran-2-one, tetrahydro-6-[(1E,3E,6E,9E)-1,3,6,9-pentadecatetraen-1-yl]-, (6S)- [ACD/Index Name]
127708-42-3 [RN]
5(S)-HETE lactone

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

Density: 1.0±0.1 g/cm3
Boiling Point: 445.7±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.4±3.0 kJ/mol
Flash Point: 188.6±23.1 °C
Index of Refraction: 1.536
Molar Refractivity: 96.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.69
ACD/LogD (pH 5.5): 5.74
ACD/BCF (pH 5.5): 13685.04
ACD/KOC (pH 5.5): 31791.65
ACD/LogD (pH 7.4): 5.74
ACD/BCF (pH 7.4): 13685.04
ACD/KOC (pH 7.4): 31791.65
Polar Surface Area: 26 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 308.8±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) =  6.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.78E-007  (Modified Grain method)
    Subcooled liquid VP: 2.31E-006 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):  0.02647
       log Kow used: 6.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021106 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.66E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.690E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.62  (KowWin est)
  Log Kaw used:  -0.720  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.340
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8862
   Biowin2 (Non-Linear Model)     :   0.9904
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9693  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9094  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5741
   Biowin6 (MITI Non-Linear Model):   0.4121
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1422
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000308 Pa (2.31E-006 mm Hg)
  Log Koa (Koawin est  ): 7.340
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00974 
       Octanol/air (Koa) model:  5.37E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.26 
       Mackay model           :  0.438 
       Octanol/air (Koa) model:  0.000429 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 268.9592 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 284.1592 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   28.633 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   27.101 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    58.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    72.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    28.452 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    22.920 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.349 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.177E+005
      Log Koc:  5.071 

 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 = 4.396 (BCF = 2.489e+004)
       log Kow used: 6.62 (estimated)

 Volatilization from Water:
    Henry LC:  0.00466 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.993  hours
    Half-Life from Model Lake :      167.6  hours   (6.982 days)

 Removal In Wastewater Treatment:
    Total removal:              93.71  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    92.11  percent
    Total to Air:                0.83  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0155          0.317        1000       
   Water     4.68            360          1000       
   Soil      32.6            720          1000       
   Sediment  62.7            3.24e+003    0          
     Persistence Time: 1.07e+003 hr




                    

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