ChemSpider 2D Image | (6R)-6-[(1E,3R,4R,6R,7Z,9Z,11E)-3,4,6,13-Tetrahydroxy-3-methyl-1,7,9,11-tridecatetraen-1-yl]-5,6-dihydro-2H-pyran-2-one | C19H26O6

(6R)-6-[(1E,3R,4R,6R,7Z,9Z,11E)-3,4,6,13-Tetrahydroxy-3-methyl-1,7,9,11-tridecatetraen-1-yl]-5,6-dihydro-2H-pyran-2-one

  • Molecular FormulaC19H26O6
  • Average mass350.406 Da
  • Monoisotopic mass350.172943 Da
  • ChemSpider ID4946247

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(6R)-6-[(1E,3R,4R,6R,7Z,9Z,11E)-3,4,6,13-Tetrahydroxy-3-methyl-1,7,9,11-tridecatetraen-1-yl]-5,6-dihydro-2H-pyran-2-on [German] [ACD/IUPAC Name]
(6R)-6-[(1E,3R,4R,6R,7Z,9Z,11E)-3,4,6,13-Tetrahydroxy-3-methyl-1,7,9,11-tridecatetraen-1-yl]-5,6-dihydro-2H-pyran-2-one [ACD/IUPAC Name]
(6R)-6-[(1E,3R,4R,6R,7Z,9Z,11E)-3,4,6,13-Tétrahydroxy-3-méthyl-1,7,9,11-tridécatétraén-1-yl]-5,6-dihydro-2H-pyran-2-one [French] [ACD/IUPAC Name]
2H-Pyran-2-one, 5,6-dihydro-6-[(1E,3R,4R,6R,7Z,9Z,11E)-3,4,6,13-tetrahydroxy-3-methyl-1,7,9,11-tridecatetraen-1-yl]-, (6R)- [ACD/Index Name]
(6R)-6-[(1E,3R,4R,6R,7Z,9Z,11E)-3,4,6,13-tetrahydroxy-3-methyltrideca-1,7,9,11-tetraen-1-yl]-5,6-dihydro-2H-pyran-2-one
6-(3,4,6,13-Tetrahydroxy-3-methyl-trideca-1,7,9,11-tetraenyl)-5,6-dihydro-pyran-2-one
90730-71-5 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 633.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 107.3±6.0 kJ/mol
Flash Point: 225.4±25.0 °C
Index of Refraction: 1.622
Molar Refractivity: 97.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: -0.48
ACD/LogD (pH 5.5): 0.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 30.45
ACD/LogD (pH 7.4): 0.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 30.45
Polar Surface Area: 107 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 64.5±3.0 dyne/cm
Molar Volume: 276.4±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) =  0.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.42E-015  (Modified Grain method)
    Subcooled liquid VP: 6.57E-013 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):  4147
       log Kow used: 0.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7355e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.026E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.20  (KowWin est)
  Log Kaw used:  -10.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.208
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0472
   Biowin2 (Non-Linear Model)     :   0.9769
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8328  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8060  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6564
   Biowin6 (MITI Non-Linear Model):   0.3404
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1031
 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):  8.76E-011 Pa (6.57E-013 mm Hg)
  Log Koa (Koawin est  ): 10.208
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.42E+004 
       Octanol/air (Koa) model:  0.00396 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.241 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 287.1338 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 301.1938 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   26.821 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   25.569 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.539999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     8.677500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   218.864 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   190.174 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  376.1
      Log Koc:  2.575 

 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: 0.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.567E+008  hours   (1.903E+007 days)
    Half-Life from Model Lake : 4.982E+009  hours   (2.076E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0913          0.718        1000       
   Water     46.1            360          1000       
   Soil      53.8            720          1000       
   Sediment  0.0855          3.24e+003    0          
     Persistence Time: 363 hr

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