ChemSpider 2D Image | 19(R)-hydroxy Prostaglandin B2 | C20H30O5

19(R)-hydroxy Prostaglandin B2

  • Molecular FormulaC20H30O5
  • Average mass350.449 Da
  • Monoisotopic mass350.209320 Da
  • ChemSpider ID17220782
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(5Z,13E,15S,19R)-15,19-Dihydroxy-9-oxoprosta-5,8(12),13-trien-1-oic acid [ACD/IUPAC Name]
(5Z,13E,15S,19R)-15,19-Dihydroxy-9-oxoprosta-5,8(12),13-trien-1-säure [German] [ACD/IUPAC Name]
19(R)-hydroxy Prostaglandin B2
211185-40-9 [RN]
Acide (5Z,13E,15S,19R)-15,19-dihydroxy-9-oxoprosta-5,8(12),13-trién-1-oïque [French] [ACD/IUPAC Name]
Prosta-5,8(12),13-trien-1-oic acid, 15,19-dihydroxy-9-oxo-, (5Z,13E,15S,19R)- [ACD/Index Name]
(Z)-7-[2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid
9-oxo-15S,19R-dihydroxy-prosta-5Z,8(12),13E-trien-1-oic acid

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

Density: 1.2±0.1 g/cm3
Boiling Point: 601.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 102.7±6.0 kJ/mol
Flash Point: 331.5±28.0 °C
Index of Refraction: 1.580
Molar Refractivity: 98.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 1.05
ACD/LogD (pH 5.5): 1.00
ACD/BCF (pH 5.5): 2.13
ACD/KOC (pH 5.5): 34.79
ACD/LogD (pH 7.4): -0.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 95 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 56.5±3.0 dyne/cm
Molar Volume: 297.0±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-013  (Modified Grain method)
    Subcooled liquid VP: 1.66E-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):  7.873
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  199.86 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid
       Vinyl/Allyl Ketones-acid
       Vinyl/Allyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.33E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.849E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -12.468  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.318
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9777
   Biowin2 (Non-Linear Model)     :   0.6125
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0868  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9644  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5999
   Biowin6 (MITI Non-Linear Model):   0.4497
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1330
 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):  2.21E-009 Pa (1.66E-011 mm Hg)
  Log Koa (Koawin est  ): 16.318
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E+003 
       Octanol/air (Koa) model:  5.11E+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 = 319.5500 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 327.1500 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   24.100 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   23.540 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   423.669983 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =   430.669983 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     3.895 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     3.832 Min (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    :  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: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  8.33E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.316E+011  hours   (5.482E+009 days)
    Half-Life from Model Lake : 1.435E+012  hours   (5.981E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.45  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       0.00395         0.0601       1000       
   Water     21.2            360          1000       
   Soil      76.8            720          1000       
   Sediment  1.96            3.24e+003    0          
     Persistence Time: 549 hr




                    

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