ChemSpider 2D Image | Methyl 6-({(1R,2S,3R)-3-hydroxy-2-[(1E,3S,5R)-3-hydroxy-5-methyl-1-nonen-1-yl]-5-oxocyclopentyl}sulfanyl)hexanoate | C22H38O5S

Methyl 6-({(1R,2S,3R)-3-hydroxy-2-[(1E,3S,5R)-3-hydroxy-5-methyl-1-nonen-1-yl]-5-oxocyclopentyl}sulfanyl)hexanoate

  • Molecular FormulaC22H38O5S
  • Average mass414.599 Da
  • Monoisotopic mass414.243988 Da
  • ChemSpider ID7977677

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

6-({(1R,2S,3R)-3-Hydroxy-2-[(1E,3S,5R)-3-hydroxy-5-méthyl-1-nonén-1-yl]-5-oxocyclopentyl}sulfanyl)hexanoate de méthyle [French] [ACD/IUPAC Name]
Hexanoic acid, 6-[[(1R,2S,3R)-3-hydroxy-2-[(1E,3S,5R)-3-hydroxy-5-methyl-1-nonen-1-yl]-5-oxocyclopentyl]thio]-, methyl ester [ACD/Index Name]
Methyl 6-({(1R,2S,3R)-3-hydroxy-2-[(1E,3S,5R)-3-hydroxy-5-methyl-1-nonen-1-yl]-5-oxocyclopentyl}sulfanyl)hexanoate [ACD/IUPAC Name]
Methyl-6-({(1R,2S,3R)-3-hydroxy-2-[(1E,3S,5R)-3-hydroxy-5-methyl-1-nonen-1-yl]-5-oxocyclopentyl}sulfanyl)hexanoat [German] [ACD/IUPAC Name]
83058-69-9 [RN]

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

Tfc 612 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 535.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.3±6.0 kJ/mol
Flash Point: 277.4±30.1 °C
Index of Refraction: 1.522
Molar Refractivity: 114.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 268.87
ACD/KOC (pH 5.5): 1908.43
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 268.87
ACD/KOC (pH 7.4): 1908.42
Polar Surface Area: 109 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 45.5±5.0 dyne/cm
Molar Volume: 376.0±5.0 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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-013  (Modified Grain method)
    Subcooled liquid VP: 1.84E-011 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):  0.8959
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.672 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.07E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.218E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -11.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.635
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1571
   Biowin2 (Non-Linear Model)     :   0.9921
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0190  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9843  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6765
   Biowin6 (MITI Non-Linear Model):   0.3714
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0786
 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):  2.45E-009 Pa (1.84E-011 mm Hg)
  Log Koa (Koawin est  ): 15.635
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E+003 
       Octanol/air (Koa) model:  1.06E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.4501 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 133.0501 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.023 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.965 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   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    :  139.4
      Log Koc:  2.144 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.634E-002  L/mol-sec
  Kb Half-Life at pH 8:     120.916  days   
  Kb Half-Life at pH 7:       3.310  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.404 (BCF = 25.38)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  6.07E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.964E+010  hours   (8.183E+008 days)
    Half-Life from Model Lake : 2.143E+011  hours   (8.927E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       0.0404          1.04         1000       
   Water     18.8            360          1000       
   Soil      78.6            720          1000       
   Sediment  2.56            3.24e+003    0          
     Persistence Time: 631 hr

Click to predict properties on the Chemicalize site


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