ChemSpider 2D Image | 1WBO45T413 | C24H34O6S

1WBO45T413

  • Molecular FormulaC24H34O6S
  • Average mass450.588 Da
  • Monoisotopic mass450.207611 Da
  • ChemSpider ID7979588

  • 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

1WBO45T413
256382-08-8 [RN]
4-({2-[(1R,2R,3R)-3-Hydroxy-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,3R)-3-hydroxy-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,3R)-3-hydroxy-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,3R)-3-hydroxy-2-{(1E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-en-1-yl}-5-oxocyclopentyl]ethyl}sulfanyl)butanoate
Methyl 4-[[2-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]-1-buten-1-yl]-5-oxocyclopentyl]ethyl]thio]butanoate
Methyl-4-({2-[(1R,2R,3R)-3-hydroxy-2-{(1E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]-1-buten-1-yl}-5-oxocyclopentyl]ethyl}sulfanyl)butanoat [German] [ACD/IUPAC Name]
RIVENPROST
4-(2-{(1R,2R,3R)-3-Hydroxy-2-[(E)-(S)-3-hydroxy-4-(3-methoxymethyl-phenyl)-but-1-enyl]-5-oxo-cyclopentyl}-ethylsulfanyl)-butyric acid methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8601 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 598.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.7±3.0 kJ/mol
Flash Point: 315.6±30.1 °C
Index of Refraction: 1.589
Molar Refractivity: 124.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 1.22
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 41.75
ACD/KOC (pH 5.5): 503.16
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 41.75
ACD/KOC (pH 7.4): 503.16
Polar Surface Area: 118 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 55.7±3.0 dyne/cm
Molar Volume: 369.9±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-015  (Modified Grain method)
    Subcooled liquid VP: 2.73E-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):  8.089
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82.049 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 :   1.16E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.843E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -15.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.974
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7388
   Biowin2 (Non-Linear Model)     :   0.4061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5576  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5850  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3450
   Biowin6 (MITI Non-Linear Model):   0.0440
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2303
 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):  3.64E-011 Pa (2.73E-013 mm Hg)
  Log Koa (Koawin est  ): 17.974
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.24E+004 
       Octanol/air (Koa) model:  2.31E+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 = 139.5976 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 147.1976 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.919 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.872 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    :  50.96
      Log Koc:  1.707 

 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 = 0.689 (BCF = 4.888)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.071E+014  hours   (4.464E+012 days)
    Half-Life from Model Lake : 1.169E+015  hours   (4.87E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       0.000498        0.984        1000       
   Water     14.8            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  0.161           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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