ChemSpider 2D Image | Methyl 4-({2-[(1R,2R)-2-{(1E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]-1-buten-1-yl}-5-oxocyclopentyl]ethyl}sulfanyl)butanoate | C24H34O5S

Methyl 4-({2-[(1R,2R)-2-{(1E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]-1-buten-1-yl}-5-oxocyclopentyl]ethyl}sulfanyl)butanoate

  • Molecular FormulaC24H34O5S
  • Average mass434.589 Da
  • Monoisotopic mass434.212708 Da
  • ChemSpider ID8021516

  • 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

4-({2-[(1R,2R)-2-{(1E,3S)-3-Hydroxy-4-[3-(méthoxyméthyl)phényl]-1-butén-1-yl}-5-oxocyclopentyl]éthyl}sulfanyl)butanoate de méthyle [French] [ACD/IUPAC Name]
Butanoic acid, 4-[[2-[(1R,2R)-2-[(1E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]-1-buten-1-yl]-5-oxocyclopentyl]ethyl]thio]-, methyl ester [ACD/Index Name]
Methyl 4-({2-[(1R,2R)-2-{(1E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]-1-buten-1-yl}-5-oxocyclopentyl]ethyl}sulfanyl)butanoate [ACD/IUPAC Name]
Methyl-4-({2-[(1R,2R)-2-{(1E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]-1-buten-1-yl}-5-oxocyclopentyl]ethyl}sulfanyl)butanoat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 580.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.3±3.0 kJ/mol
Flash Point: 304.7±30.1 °C
Index of Refraction: 1.574
Molar Refractivity: 123.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 220.42
ACD/KOC (pH 5.5): 1655.42
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 220.42
ACD/KOC (pH 7.4): 1655.41
Polar Surface Area: 98 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 50.8±3.0 dyne/cm
Molar Volume: 372.9±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.31E-014  (Modified Grain method)
    Subcooled liquid VP: 1.4E-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):  1.102
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.519 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 :   3.16E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.831E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -13.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.669
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5877
   Biowin2 (Non-Linear Model)     :   0.2192
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4330  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4786  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2387
   Biowin6 (MITI Non-Linear Model):   0.0372
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5225
 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):  1.87E-009 Pa (1.4E-011 mm Hg)
  Log Koa (Koawin est  ): 17.669
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E+003 
       Octanol/air (Koa) model:  1.15E+005 
   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 = 121.4792 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 129.0792 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.057 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.994 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    :  1019
      Log Koc:  3.008 

 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 = 1.561 (BCF = 36.36)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.16E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.863E+012  hours   (1.609E+011 days)
    Half-Life from Model Lake : 4.214E+013  hours   (1.756E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       0.000219        1.06         1000       
   Water     11.3            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.58            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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