6-({(1R,5R)-5-[(1E,3R)-4-(3-Chlorophenoxy)-3-hydroxy-1-buten-1-yl]-3,3-dimethyl-2-oxocyclopentyl}sulfanyl)hexanoic acid

Molecular FormulaC₂₃H₃₁ClO₅S
Average mass455.007 Da
Monoisotopic mass454.158081 Da
ChemSpider ID4943249

- Double-bond stereo
- 3 of 3 defined stereocentres

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Names and Synonyms

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

6-({(1R,5R)-5-[(1E,3R)-4-(3-Chlorophenoxy)-3-hydroxy-1-buten-1-yl]-3,3-dimethyl-2-oxocyclopentyl}sulfanyl)hexanoic acid [ACD/IUPAC Name]

6-({(1R,5R)-5-[(1E,3R)-4-(3-Chlorphenoxy)-3-hydroxy-1-buten-1-yl]-3,3-dimethyl-2-oxocyclopentyl}sulfanyl)hexansäure [German] [ACD/IUPAC Name]

Acide 6-({(1R,5R)-5-[(1E,3R)-4-(3-chlorophénoxy)-3-hydroxy-1-butén-1-yl]-3,3-diméthyl-2-oxocyclopentyl}sulfanyl)hexanoïque [French] [ACD/IUPAC Name]

Hexanoic acid, 6-[[(1R,5R)-5-[(1E,3R)-4-(3-chlorophenoxy)-3-hydroxy-1-buten-1-yl]-3,3-dimethyl-2-oxocyclopentyl]thio]- [ACD/Index Name]

10,10-Dimethyl-11-deoxy-7-thia-16-meta-chlorophenoxy-17,18,19,20-tetranol-prostaglandin E1

10,10-Dmdtcpt-PGE1

98677-34-0 [RN]

Hexanoic acid, 6-((5-(4-(3-chlorophenoxy)-3-hydroxy-1-butenyl)-3,3-dimethyl-2-oxocyclopentyl)thio)-, (1R-(1α,5β(1E,3R*)))-

NP 13 A

NP-13-A

Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Density:	1.3±0.1 g/cm³
Boiling Point:	637.4±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization:	99.0±3.0 kJ/mol
Flash Point:	339.3±31.5 °C
Index of Refraction:	1.580
Molar Refractivity:	121.2±0.4 cm³
#H bond acceptors:	5
#H bond donors:	2
#Freely Rotating Bonds:	12
#Rule of 5 Violations:	0

ACD/LogP:	4.21
ACD/LogD (pH 5.5):	3.46
ACD/BCF (pH 5.5):	157.96
ACD/KOC (pH 5.5):	760.18
ACD/LogD (pH 7.4):	1.66
ACD/BCF (pH 7.4):	2.52
ACD/KOC (pH 7.4):	12.12
Polar Surface Area:	109 Å²
Polarizability:	48.0±0.5 10^-24cm³
Surface Tension:	54.2±5.0 dyne/cm
Molar Volume:	363.9±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) =  4.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-015  (Modified Grain method)
    Subcooled liquid VP: 6.78E-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):  0.2954
       log Kow used: 4.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6873 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid
       Vinyl/Allyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.36E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.986E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.76  (KowWin est)
  Log Kaw used:  -15.659  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.419
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5347
   Biowin2 (Non-Linear Model)     :   0.0257
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2189  (months      )
   Biowin4 (Primary Survey Model) :   3.4424  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4240
   Biowin6 (MITI Non-Linear Model):   0.0429
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5337
 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):  9.04E-011 Pa (6.78E-013 mm Hg)
  Log Koa (Koawin est  ): 20.419
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.32E+004 
       Octanol/air (Koa) model:  6.44E+007 
   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 = 122.1264 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 129.7264 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.051 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.989 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    :  1012
      Log Koc:  3.005 

 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: 4.76 (estimated)

 Volatilization from Water:
    Henry LC:  5.36E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.33E+014  hours   (9.708E+012 days)
    Half-Life from Model Lake : 2.542E+015  hours   (1.059E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              68.67  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    68.06  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       4.93e-005       1.05         1000       
   Water     7               1.44e+003    1000       
   Soil      80.5            2.88e+003    1000       
   Sediment  12.5            1.3e+004     0          
     Persistence Time: 3.26e+003 hr

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6-({(1R,5R)-5-[(1E,3R)-4-(3-Chlorophenoxy)-3-hydroxy-1-buten-1-yl]-3,3-dimethyl-2-oxocyclopentyl}sulfanyl)hexanoic acid

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