ChemSpider 2D Image | tafluprost acid | C22H28F2O5

tafluprost acid

  • Molecular FormulaC22H28F2O5
  • Average mass410.452 Da
  • Monoisotopic mass410.190491 Da
  • ChemSpider ID8154509
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres


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

(5Z)-7-{(1R,2R,3R,5S)-2-[(1E)-3,3-Difluor-4-phenoxy-1-buten-1-yl]-3,5-dihydroxycyclopentyl}-5-heptensäure [German] [ACD/IUPAC Name]
(5Z)-7-{(1R,2R,3R,5S)-2-[(1E)-3,3-Difluoro-4-phenoxy-1-buten-1-yl]-3,5-dihydroxycyclopentyl}-5-heptenoic acid [ACD/IUPAC Name]
209860-88-8 [RN]
5-Heptenoic acid, 7-[(1R,2R,3R,5S)-2-[(1E)-3,3-difluoro-4-phenoxy-1-buten-1-yl]-3,5-dihydroxycyclopentyl]-, (5Z)- [ACD/Index Name]
Acide (5Z)-7-{(1R,2R,3R,5S)-2-[(1E)-3,3-difluoro-4-phénoxy-1-butén-1-yl]-3,5-dihydroxycyclopentyl}-5-hepténoïque [French] [ACD/IUPAC Name]
Tafluprost (free acid)
tafluprost acid
(5Z)-7-[(1R,2R,3R,5S)-2-[(1E)-3,3-difluoro-4-phenoxy-1-buten-1-yl]-3,5-dihydroxycyclopentyl]-5-Heptenoic acid
(Z)-7-((1R,2R,3R,5S)-2-((E)-3,3-difluoro-4-phenoxybut-1-en-1-yl)-3,5-dihydroxycyclopentyl)hept-5-enoic acid
(Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluoro-4-(phenoxy)but-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

WTV8EPZ396 [DBID]
UNII:WTV8EPZ396 [DBID]
UNII-WTV8EPZ396 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 575.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.7±3.0 kJ/mol
    Flash Point: 302.1±30.1 °C
    Index of Refraction: 1.579
    Molar Refractivity: 107.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 2.80
    ACD/LogD (pH 5.5): 2.14
    ACD/BCF (pH 5.5): 15.90
    ACD/KOC (pH 5.5): 148.13
    ACD/LogD (pH 7.4): 0.34
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.37
    Polar Surface Area: 87 Å2
    Polarizability: 42.5±0.5 10-24cm3
    Surface Tension: 46.8±3.0 dyne/cm
    Molar Volume: 322.8±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) =  5.32
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  526.29  (Adapted Stein & Brown method)
        Melting Pt (deg C):  224.88  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.3E-014  (Modified Grain method)
        Subcooled liquid VP: 8.73E-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):  0.1878
           log Kow used: 5.32 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.8552 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 :   2.26E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.812E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.32  (KowWin est)
      Log Kaw used:  -11.034  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.354
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0184
       Biowin2 (Non-Linear Model)     :   0.9155
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7284  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.8286  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6745
       Biowin6 (MITI Non-Linear Model):   0.0001
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.7468
     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):  1.16E-009 Pa (8.73E-012 mm Hg)
      Log Koa (Koawin est  ): 16.354
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.58E+003 
           Octanol/air (Koa) model:  5.55E+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 = 144.4850 E-12 cm3/molecule-sec [Cis-isomer]
          OVERALL OH Rate Constant = 157.8610 E-12 cm3/molecule-sec [Trans-isomer]
          Half-Life =    0.888 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
          Half-Life =    0.813 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    :  330.3
          Log Koc:  2.519 
    
     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 = 0.750 (BCF = 5.623)
           log Kow used: 5.32 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.26E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.249E+009  hours   (2.187E+008 days)
        Half-Life from Model Lake : 5.726E+010  hours   (2.386E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:              85.54  percent
        Total biodegradation:        0.73  percent
        Total sludge adsorption:    84.82  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       0.0221          0.947        1000       
       Water     8.43            900          1000       
       Soil      53.7            1.8e+003     1000       
       Sediment  37.8            8.1e+003     0          
         Persistence Time: 1.78e+003 hr
    
    
    
    
                        

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