ChemSpider 2D Image | (5E)-7-(2-{[3-(3-Chlorophenoxy)-2-hydroxypropyl]sulfanyl}-3,5-dihydroxycyclopentyl)-5-heptenoic acid | C21H29ClO6S

(5E)-7-(2-{[3-(3-Chlorophenoxy)-2-hydroxypropyl]sulfanyl}-3,5-dihydroxycyclopentyl)-5-heptenoic acid

  • Molecular FormulaC21H29ClO6S
  • Average mass444.969 Da
  • Monoisotopic mass444.137329 Da
  • ChemSpider ID4939526
  • Double-bond stereo - Double-bond stereo


More details:






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

(5E)-7-(2-{[3-(3-Chlorophenoxy)-2-hydroxypropyl]sulfanyl}-3,5-dihydroxycyclopentyl)-5-heptenoic acid [ACD/IUPAC Name]
(5E)-7-(2-{[3-(3-Chlorphenoxy)-2-hydroxypropyl]sulfanyl}-3,5-dihydroxycyclopentyl)-5-heptensäure [German] [ACD/IUPAC Name]
5-Heptenoic acid, 7-[2-[[3-(3-chlorophenoxy)-2-hydroxypropyl]thio]-3,5-dihydroxycyclopentyl]-, (5E)- [ACD/Index Name]
Acide (5E)-7-(2-{[3-(3-chlorophénoxy)-2-hydroxypropyl]sulfanyl}-3,5-dihydroxycyclopentyl)-5-hepténoïque [French] [ACD/IUPAC Name]
(5E)-7-(2-{[3-(3-CHLOROPHENOXY)-2-HYDROXYPROPYL]SULFANYL}-3,5-DIHYDROXYCYCLOPENTYL)HEPT-5-ENOIC ACID
5-HEPTENOIC ACID, 7-(2-((3-(3-CHLOROPHENOXY)-2-HYDROXYPROPYL)THIO)-3,5-DIHYDROXY
5-Heptenoic acid, 7-(2-((3-(3-chlorophenoxy)-2-hydroxypropyl)thio)-3,5-dihydroxycyclopentyl)-
5-HEPTENOIC ACID, 7-2-3-(3-CHLOROPHENOXY)-2-HYDROXYPROPYLTHIO-3,5-DIHYDROXYCYCLOPENTYL-
61507-56-0 [RN]
7-(2-((3-(3-Chlorophenoxy)-2-hydroxypropyl)thio)-3,5-dihydroxycyclopentyl)-5-heptenoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EMD-34946 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 685.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.5±3.0 kJ/mol
Flash Point: 368.1±31.5 °C
Index of Refraction: 1.612
Molar Refractivity: 114.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 11.15
ACD/KOC (pH 5.5): 114.91
ACD/LogD (pH 7.4): 0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.84
Polar Surface Area: 133 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 64.5±5.0 dyne/cm
Molar Volume: 330.2±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-017  (Modified Grain method)
    Subcooled liquid VP: 5.84E-015 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):  6.422
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  139.58 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.368E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -15.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.633
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0341
   Biowin2 (Non-Linear Model)     :   0.7149
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7956  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8914  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6149
   Biowin6 (MITI Non-Linear Model):   0.0882
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6960
 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):  7.79E-013 Pa (5.84E-015 mm Hg)
  Log Koa (Koawin est  ): 18.633
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.85E+006 
       Octanol/air (Koa) model:  1.05E+006 
   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 = 135.9961 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 143.5961 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.944 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.894 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    :  364.5
      Log Koc:  2.562 

 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: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.165E+014  hours   (4.855E+012 days)
    Half-Life from Model Lake : 1.271E+015  hours   (5.296E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       0.0332          0.998        1000       
   Water     19.2            360          1000       
   Soil      80.2            720          1000       
   Sediment  0.538           3.24e+003    0          
     Persistence Time: 638 hr




                    

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