ChemSpider 2D Image | (9Z,11S,16R)-11,16-Dihydroxy-9,17-octadecadiene-12,14-diyn-1-yl acetate | C20H28O4

(9Z,11S,16R)-11,16-Dihydroxy-9,17-octadecadiene-12,14-diyn-1-yl acetate

  • Molecular FormulaC20H28O4
  • Average mass332.434 Da
  • Monoisotopic mass332.198761 Da
  • ChemSpider ID9827609
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(9Z,11S,16R)-11,16-Dihydroxy-9,17-octadecadien-12,14-diin-1-yl-acetat [German] [ACD/IUPAC Name]
(9Z,11S,16R)-11,16-Dihydroxy-9,17-octadecadiene-12,14-diyn-1-yl acetate [ACD/IUPAC Name]
9,17-Octadecadiene-12,14-diyne-1,11,16-triol, 1-acetate, (9Z,11S,16R)- [ACD/Index Name]
Acétate de (9Z,11S,16R)-11,16-dihydroxy-9,17-octadécadiène-12,14-diyn-1-yle [French] [ACD/IUPAC Name]
(11S,16R,Z)-11,16-dihydroxyoctadeca-9,17-dien-12,14-diyn-1-yl acetate
(9Z,11S,16R)-11,16-dihydroxyoctadeca-9,17-diene-12,14-diyn-1-yl acetate
(9Z,11S,16R)-dihydroxyoctadeca-9,17-dien-12,14-diyn-1-yl acetate
[(9Z,11S,16R)-11,16-dihydroxyoctadeca-9,17-dien-12,14-diynyl] acetate
213905-35-2 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 494.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.8 mmHg at 25°C
    Enthalpy of Vaporization: 87.7±6.0 kJ/mol
    Flash Point: 167.5±22.2 °C
    Index of Refraction: 1.520
    Molar Refractivity: 95.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 15
    #Rule of 5 Violations: 1
    ACD/LogP: 5.74
    ACD/LogD (pH 5.5): 4.61
    ACD/BCF (pH 5.5): 1860.28
    ACD/KOC (pH 5.5): 7620.12
    ACD/LogD (pH 7.4): 4.61
    ACD/BCF (pH 7.4): 1860.15
    ACD/KOC (pH 7.4): 7619.57
    Polar Surface Area: 67 Å2
    Polarizability: 37.8±0.5 10-24cm3
    Surface Tension: 45.5±3.0 dyne/cm
    Molar Volume: 313.2±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) =  4.80
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  445.52  (Adapted Stein & Brown method)
        Melting Pt (deg C):  187.15  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.23E-011  (Modified Grain method)
        Subcooled liquid VP: 3.09E-009 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):  0.6253
           log Kow used: 4.80 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  10.682 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Vinyl/Allyl Alcohols
           Propargyl Alc-hindered
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.34E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.358E-011 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.80  (KowWin est)
      Log Kaw used:  -7.661  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.461
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0809
       Biowin2 (Non-Linear Model)     :   0.9901
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.9247  (weeks       )
       Biowin4 (Primary Survey Model) :   3.8560  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.7145
       Biowin6 (MITI Non-Linear Model):   0.6860
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.7025
     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):  4.12E-007 Pa (3.09E-009 mm Hg)
      Log Koa (Koawin est  ): 12.461
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  7.28 
           Octanol/air (Koa) model:  0.71 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.996 
           Mackay model           :  0.998 
           Octanol/air (Koa) model:  0.983 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 178.2674 E-12 cm3/molecule-sec [Cis-isomer]
          OVERALL OH Rate Constant = 185.8674 E-12 cm3/molecule-sec [Trans-isomer]
          Half-Life =    0.720 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
          Half-Life =    0.691 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    14.205999 E-17 cm3/molecule-sec [Cis-]
          OVERALL Ozone Rate Constant =    21.206001 E-17 cm3/molecule-sec [Trans-]
          Half-Life =     1.936 Hrs (at 7E11 mol/cm3) [Cis-isomer]
          Half-Life =     1.297 Hrs (at 7E11 mol/cm3) [Trans-isomer]
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  263.8
          Log Koc:  2.421 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  4.568E-002  L/mol-sec
      Kb Half-Life at pH 8:     175.623  days   
      Kb Half-Life at pH 7:       4.808  years  
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.998 (BCF = 99.54)
           log Kow used: 4.80 (estimated)
     Volatilization from Water:
        Henry LC:  5.34E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.999E+006  hours   (8.329E+004 days)
        Half-Life from Model Lake : 2.181E+007  hours   (9.087E+005 days)
     Removal In Wastewater Treatment:
        Total removal:              70.37  percent
        Total biodegradation:        0.63  percent
        Total sludge adsorption:    69.74  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       0.068           0.826        1000       
       Water     19.7            360          1000       
       Soil      65.7            720          1000       
       Sediment  14.6            3.24e+003    0          
         Persistence Time: 550 hr

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