ChemSpider 2D Image | (9alpha,11alpha,13E,15S)-11,15-Dihydroxy-5-nitro-6,9-epoxyprost-13-en-1-oic acid | C20H33NO7

(9α,11α,13E,15S)-11,15-Dihydroxy-5-nitro-6,9-epoxyprost-13-en-1-oic acid

  • Molecular FormulaC20H33NO7
  • Average mass399.478 Da
  • Monoisotopic mass399.225708 Da
  • ChemSpider ID20143718
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 7 defined stereocentres


More details:






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

(9α,11α,13E,15S)-11,15-Dihydroxy-5-nitro-6,9-epoxyprost-13-en-1-oic acid [ACD/IUPAC Name]
(9α,11α,13E,15S)-11,15-Dihydroxy-5-nitro-6,9-epoxyprost-13-en-1-säure [German] [ACD/IUPAC Name]
Acide (9α,11α,13E,15S)-11,15-dihydroxy-5-nitro-6,9-époxyprost-13-én-1-oïque [French] [ACD/IUPAC Name]
Prost-13-en-1-oic acid, 6,9-epoxy-11,15-dihydroxy-5-nitro-, (9α,11α,13E,15S)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 591.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.2±6.0 kJ/mol
Flash Point: 311.4±28.7 °C
Index of Refraction: 1.568
Molar Refractivity: 104.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 1.50
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 5.70
ACD/KOC (pH 5.5): 63.70
ACD/LogD (pH 7.4): -0.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 133 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 57.6±3.0 dyne/cm
Molar Volume: 319.8±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-014  (Modified Grain method)
    Subcooled liquid VP: 3.02E-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):  8.881
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  477.73 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.071E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -15.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.255
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7086
   Biowin2 (Non-Linear Model)     :   0.2025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2906  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1752  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3876
   Biowin6 (MITI Non-Linear Model):   0.0369
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2942
 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):  4.03E-010 Pa (3.02E-012 mm Hg)
  Log Koa (Koawin est  ): 18.255
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.45E+003 
       Octanol/air (Koa) model:  4.42E+005 
   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 =  94.0503 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 101.6503 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.365 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.263 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    :  10.58
      Log Koc:  1.025 

 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: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.002E+013  hours   (3.751E+012 days)
    Half-Life from Model Lake :  9.82E+014  hours   (4.092E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       0.000173        1.19         1000       
   Water     18.8            208          1000       
   Soil      81              416          1000       
   Sediment  0.23            1.87e+003    0          
     Persistence Time: 462 hr




                    

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