ChemSpider 2D Image | (5Z,9alpha,11alpha,13E,15S)-9,11,15-Trihydroxy-N,N-dimethylprosta-5,13-dien-1-amide | C22H39NO4

(5Z,9α,11α,13E,15S)-9,11,15-Trihydroxy-N,N-dimethylprosta-5,13-dien-1-amide

  • Molecular FormulaC22H39NO4
  • Average mass381.549 Da
  • Monoisotopic mass381.287903 Da
  • ChemSpider ID4446201
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(5Z,9α,11α,13E,15S)-9,11,15-Trihydroxy-N,N-dimethylprosta-5,13-dien-1-amid [German] [ACD/IUPAC Name]
(5Z,9α,11α,13E,15S)-9,11,15-Trihydroxy-N,N-dimethylprosta-5,13-dien-1-amide [ACD/IUPAC Name]
(5Z,9α,11α,13E,15S)-9,11,15-Trihydroxy-N,N-diméthylprosta-5,13-dién-1-amide [French] [ACD/IUPAC Name]
Prosta-5,13-dien-1-amide, 9,11,15-trihydroxy-N,N-dimethyl-, (5Z,9α,11α,13E,15S)- [ACD/Index Name]
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N,N-dimethylhept-5-enamide
67508-08-1 [RN]
68192-15-4 [RN]
N,N-dimehyl-9S,11R,15S-trihydroxy-5Z,13E-prostadien-1-amide
N,N-dimethyl-9?,11?,15S-trihydroxy-prosta-5Z,13E-dien-1-amide
N,N-dimethyl-9α,11α,15S-trihydroxy-prosta-5Z,13E-dien-1-amide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LMFA03010074 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 529.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 92.5±6.0 kJ/mol
Flash Point: 274.0±30.1 °C
Index of Refraction: 1.554
Molar Refractivity: 112.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 1.77
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 51.47
ACD/KOC (pH 5.5): 584.46
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 51.47
ACD/KOC (pH 7.4): 584.46
Polar Surface Area: 81 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 350.1±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-014  (Modified Grain method)
    Subcooled liquid VP: 2.54E-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):  4.442
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  461.73 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.249E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -11.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.681
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3607
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0800  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1601  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6272
   Biowin6 (MITI Non-Linear Model):   0.2036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1042
 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):  3.39E-010 Pa (2.54E-012 mm Hg)
  Log Koa (Koawin est  ): 14.681
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.86E+003 
       Octanol/air (Koa) model:  118 
   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 = 169.1239 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 184.3239 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.759 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.696 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    40.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.688 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    :  2314
      Log Koc:  3.364 

 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 = 1.962 (BCF = 91.58)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.78E+009  hours   (3.242E+008 days)
    Half-Life from Model Lake : 8.487E+010  hours   (3.536E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       0.0587          0.623        1000       
   Water     24              360          1000       
   Soil      74.9            720          1000       
   Sediment  0.983           3.24e+003    0          
     Persistence Time: 480 hr




                    

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