ChemSpider 2D Image | Amitiza | C20H32F2O5

Amitiza

  • Molecular FormulaC20H32F2O5
  • Average mass390.462 Da
  • Monoisotopic mass390.221771 Da
  • ChemSpider ID138948
  • defined stereocentres - 4 of 4 defined stereocentres


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(11α,15R)-16,16-Difluor-15-hydroxy-9-oxo-11,15-epoxyprostan-1-säure [German] [ACD/IUPAC Name]
(11α,15R)-16,16-Difluoro-15-hydroxy-9-oxo-11,15-epoxyprostan-1-oic acid [ACD/IUPAC Name]
136790-76-6 [RN]
333963-40-9 [RN]
7-((2R,4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxooctahydrocyclopenta[b]pyran-5-yl)heptanoic acid
7-[(2R,4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxooctahydrocyclopenta[b]pyran-5-yl]heptanoic acid
7-[(2R,4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-octahydrocyclopenta[b]pyran-5-yl]heptanoic acid
7-[(2R,4aR,5R,7aR)-2-(1,1-Difluorpentyl)-2-hydroxy-6-oxooctahydrocyclopenta[b]pyr-5-yl]heptansäure [German]
7662KG2R6K
Acide (11α,15R)-16,16-difluoro-15-hydroxy-9-oxo-11,15-époxyprostan-1-oïque [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8254 [DBID]
RU-0211 [DBID]
333963-40-9; 136790-76-6 [DBID]
SPI-0211 [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: 532.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 92.9±6.0 kJ/mol
Flash Point: 275.7±30.1 °C
Index of Refraction: 1.486
Molar Refractivity: 95.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 2.85
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 13.98
ACD/KOC (pH 5.5): 136.14
ACD/LogD (pH 7.4): 0.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.18
Polar Surface Area: 84 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 332.0±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-011  (Modified Grain method)
    Subcooled liquid VP: 1.33E-009 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):  4.582
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3431 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.153E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -13.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.799
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0344
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5438  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6002  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5625
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6998
 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):  1.77E-007 Pa (1.33E-009 mm Hg)
  Log Koa (Koawin est  ): 17.799
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.9 
       Octanol/air (Koa) model:  1.55E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.5910 E-12 cm3/molecule-sec
      Half-Life =     0.318 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.821 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.2
      Log Koc:  1.593 

 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: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.081E+012  hours   (4.505E+010 days)
    Half-Life from Model Lake :  1.18E+013  hours   (4.915E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       6.53e-006       7.64         1000       
   Water     10.2            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  6.64            8.1e+003     0          
     Persistence Time: 1.97e+003 hr




                    

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