ChemSpider 2D Image | 15-Keto travoprost | C26H33F3O6

15-Keto travoprost

  • Molecular FormulaC26H33F3O6
  • Average mass498.532 Da
  • Monoisotopic mass498.222931 Da
  • ChemSpider ID8382572

  • 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

(5Z)-7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-{(1E)-3-oxo-4-[3-(trifluorométhyl)phénoxy]-1-butén-1-yl}cyclopentyl]-5-hepténoate d'isopropyle [French] [ACD/IUPAC Name]
15-keto Fluprostenol isopropyl ester
15-Keto travoprost
404830-45-1 [RN]
5-Heptenoic acid, 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]-1-buten-1-yl]cyclopentyl]-, 1-methylethyl ester, (5Z)- [ACD/Index Name]
Isopropyl (5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-{(1E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]-1-buten-1-yl}cyclopentyl]-5-heptenoate [ACD/IUPAC Name]
Isopropyl-(5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-{(1E)-3-oxo-4-[3-(trifluormethyl)phenoxy]-1-buten-1-yl}cyclopentyl]-5-heptenoat [German] [ACD/IUPAC Name]
(?)-15-oxo-9?,11?-dihydroxy-16-(3-(trifluoromethyl)phenoxy)-17,18,19,20-tetranor-prosta-5Z,13E-dien-1-oic acid, isopropyl ester
(±)-15-Oxo-9α,11α-dihydroxy-16-(3-(trifluoromethyl)phenoxy)-17,18,19,20-tetranor-pro sta-5z,13e-dien-1-oic acid, isopropyl ester
(±)-15-OXO-9α,11α-DIHYDROXY-16-(3-(TRIFLUOROMETHYL)PHENOXY)-17,18,19,20-TETRANOR-PROSTA-5Z,13E-DIEN-1-OIC ACID, ISOPROPYL ESTER
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4U2P9U9Z66 [DBID]
UNII:4U2P9U9Z66 [DBID]
UNII-4U2P9U9Z66 [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: 577.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.9±3.0 kJ/mol
    Flash Point: 303.1±30.1 °C
    Index of Refraction: 1.541
    Molar Refractivity: 126.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 14
    #Rule of 5 Violations: 0
    ACD/LogP: 3.82
    ACD/LogD (pH 5.5): 3.97
    ACD/BCF (pH 5.5): 617.86
    ACD/KOC (pH 5.5): 3461.97
    ACD/LogD (pH 7.4): 3.97
    ACD/BCF (pH 7.4): 617.86
    ACD/KOC (pH 7.4): 3461.97
    Polar Surface Area: 93 Å2
    Polarizability: 50.0±0.5 10-24cm3
    Surface Tension: 40.5±3.0 dyne/cm
    Molar Volume: 401.2±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) =  5.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-014  (Modified Grain method)
    Subcooled liquid VP: 2.21E-012 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):  0.009153
       log Kow used: 5.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021134 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.03E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.030E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.74  (KowWin est)
  Log Kaw used:  -10.783  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.523
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6202
   Biowin2 (Non-Linear Model)     :   0.1639
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9640  (months      )
   Biowin4 (Primary Survey Model) :   3.3968  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5844
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2265
 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):  2.95E-010 Pa (2.21E-012 mm Hg)
  Log Koa (Koawin est  ): 16.523
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E+004 
       Octanol/air (Koa) model:  8.18E+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 = 140.7147 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 155.1547 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.912 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.827 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    21.137501 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.027 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.301 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    :  1385
      Log Koc:  3.141 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.141E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.026  years  
  Kb Half-Life at pH 7:      10.259  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.720 (BCF = 5254)
       log Kow used: 5.74 (estimated)

 Volatilization from Water:
    Henry LC:  4.03E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.244E+009  hours   (1.352E+008 days)
    Half-Life from Model Lake : 3.539E+010  hours   (1.474E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              90.65  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.89  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       0.0127          0.96         1000       
   Water     4.03            1.44e+003    1000       
   Soil      42.7            2.88e+003    1000       
   Sediment  53.3            1.3e+004     0          
     Persistence Time: 3.39e+003 hr

    Click to predict properties on the Chemicalize site


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