ChemSpider 2D Image | 6,15-diketo-13,14-dihydro-pgf1? | C20H34O6

6,15-diketo-13,14-dihydro-pgf1?

  • Molecular FormulaC20H34O6
  • Average mass370.480 Da
  • Monoisotopic mass370.235535 Da
  • ChemSpider ID151841
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(9α,11α)-9,11-Dihydroxy-6,15-dioxoprostan-1-oic acid [ACD/IUPAC Name]
(9α,11α)-9,11-Dihydroxy-6,15-dioxoprostan-1-säure [German] [ACD/IUPAC Name]
6,15-diketo-13,14-dihydro-pgf1?
63983-53-9 [RN]
Acide (9α,11α)-9,11-dihydroxy-6,15-dioxoprostan-1-oïque [French] [ACD/IUPAC Name]
Prostan-1-oic acid, 9,11-dihydroxy-6,15-dioxo-, (9α,11α)- [ACD/Index Name]
[63983-53-9] [RN]
13,14-Dihydro-6,15-diketo-PGF1α
6,15-Ddpf
6,15-DIKETO-13,14-DIHYDRO PROSTAGLANDIN F1 α
More...

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

3WOJ38O7ZB [DBID]
D0650_SIGMA [DBID]
UNII:3WOJ38O7ZB [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 587.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.7±6.0 kJ/mol
Flash Point: 323.3±25.2 °C
Index of Refraction: 1.506
Molar Refractivity: 97.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 0.86
ACD/LogD (pH 5.5): 0.95
ACD/BCF (pH 5.5): 1.91
ACD/KOC (pH 5.5): 31.23
ACD/LogD (pH 7.4): -0.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 112 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 328.3±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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.67E-014  (Modified Grain method)
    Subcooled liquid VP: 1.03E-011 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):  276.7
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4377.1 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 :   7.72E-018  atm-m3/mole
   Group Method:   3.88E-023  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.351E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -15.501  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.401
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0834
   Biowin2 (Non-Linear Model)     :   0.8269
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3184  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1823  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9623
   Biowin6 (MITI Non-Linear Model):   0.7507
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4310
 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):  1.37E-009 Pa (1.03E-011 mm Hg)
  Log Koa (Koawin est  ): 17.401
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E+003 
       Octanol/air (Koa) model:  6.18E+004 
   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 =  46.3810 E-12 cm3/molecule-sec
      Half-Life =     0.231 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.767 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  10
      Log Koc:  1.000 

 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: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  7.72E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.46E+014  hours   (6.082E+012 days)
    Half-Life from Model Lake : 1.592E+015  hours   (6.635E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  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       3.06e-005       5.53         1000       
   Water     23.5            208          1000       
   Soil      76.5            416          1000       
   Sediment  0.0683          1.87e+003    0          
     Persistence Time: 437 hr




                    

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