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Search term: 135646-98-9 (Found by approved synonym)
ChemSpider 2D Image | 15-keto Latanoprost | C26H38O5

15-keto Latanoprost

  • Molecular FormulaC26H38O5
  • Average mass430.577 Da
  • Monoisotopic mass430.271912 Da
  • ChemSpider ID8043061

  • 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-(3-oxo-5-phénylpentyl)cyclopentyl]-5-hepténoate d'isopropyle [French] [ACD/IUPAC Name]
135646-98-9 [RN]
15-keto Latanoprost
5-Heptenoic acid, 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxo-5-phenylpentyl)cyclopentyl]-, 1-methylethyl ester, (5Z)- [ACD/Index Name]
Isopropyl (5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxo-5-phenylpentyl)cyclopentyl]-5-heptenoate [ACD/IUPAC Name]
Isopropyl-(5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxo-5-phenylpentyl)cyclopentyl]-5-heptenoat [German] [ACD/IUPAC Name]
15-Ketolatanoprost
9?,11?-dihydroxy-15-oxo-17-phenyl-18,19,20-trinor-prost-5Z-en-1-oic acid, isopropyl ester
9α,11α-dihydroxy-15-oxo-17-phenyl-18,19,20-trinor-prost-5Z-en-1-oic acid, isopropyl ester
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxo-5-phenylpentyl)cyclopentyl]hept-5-enoate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 570.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.0±3.0 kJ/mol
Flash Point: 183.9±23.6 °C
Index of Refraction: 1.531
Molar Refractivity: 122.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 447.93
ACD/KOC (pH 5.5): 2750.06
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 447.93
ACD/KOC (pH 7.4): 2750.06
Polar Surface Area: 84 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 394.7±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) =  5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-014  (Modified Grain method)
    Subcooled liquid VP: 3.84E-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):  0.07712
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.72038 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.46E-013  atm-m3/mole
   Group Method:   1.44E-018  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.991E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.16  (KowWin est)
  Log Kaw used:  -10.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.009
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2238
   Biowin2 (Non-Linear Model)     :   0.9941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6325  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6285  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5782
   Biowin6 (MITI Non-Linear Model):   0.1947
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2485
 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):  5.12E-010 Pa (3.84E-012 mm Hg)
  Log Koa (Koawin est  ): 16.009
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.86E+003 
       Octanol/air (Koa) model:  2.51E+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 =  97.5509 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 105.1509 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.316 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.221 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    :  853.3
      Log Koc:  2.931 

 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 = 2.275 (BCF = 188.2)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.511E+009  hours   (1.463E+008 days)
    Half-Life from Model Lake : 3.831E+010  hours   (1.596E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              82.17  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.46  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       0.032           1.17         1000       
   Water     9.97            900          1000       
   Soil      57.9            1.8e+003     1000       
   Sediment  32.1            8.1e+003     0          
     Persistence Time: 1.6e+003 hr

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