ChemSpider 2D Image | (13E,15R)-1-(1,4-Dioxa-8-azaspiro[4.5]dec-8-yl)-15-hydroxyprost-13-ene-1,9-dione | C27H45NO5

(13E,15R)-1-(1,4-Dioxa-8-azaspiro[4.5]dec-8-yl)-15-hydroxyprost-13-ene-1,9-dione

  • Molecular FormulaC27H45NO5
  • Average mass463.650 Da
  • Monoisotopic mass463.329773 Da
  • ChemSpider ID17462683

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(13E,15R)-1-(1,4-Dioxa-8-azaspiro[4.5]dec-8-yl)-15-hydroxyprost-13-en-1,9-dion [German] [ACD/IUPAC Name]
(13E,15R)-1-(1,4-Dioxa-8-azaspiro[4.5]dec-8-yl)-15-hydroxyprost-13-ene-1,9-dione [ACD/IUPAC Name]
(13E,15R)-1-(1,4-Dioxa-8-azaspiro[4.5]déc-8-yl)-15-hydroxyprost-13-ène-1,9-dione [French] [ACD/IUPAC Name]
Prost-13-ene-1,9-dione, 1-(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)-15-hydroxy-, (13E,15R)- [ACD/Index Name]
(2R,3R)-2-[7-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-7-oxoheptyl]-3-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentan-1-one
956931-67-2 [RN]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 629.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.2 mmHg at 25°C
    Enthalpy of Vaporization: 106.8±6.0 kJ/mol
    Flash Point: 334.7±31.5 °C
    Index of Refraction: 1.532
    Molar Refractivity: 129.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 0
    ACD/LogP: 3.96
    ACD/LogD (pH 5.5): 4.48
    ACD/BCF (pH 5.5): 1502.45
    ACD/KOC (pH 5.5): 6539.59
    ACD/LogD (pH 7.4): 4.48
    ACD/BCF (pH 7.4): 1502.45
    ACD/KOC (pH 7.4): 6539.62
    Polar Surface Area: 76 Å2
    Polarizability: 51.5±0.5 10-24cm3
    Surface Tension: 46.5±5.0 dyne/cm
    Molar Volume: 419.4±5.0 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) =  5.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.43E-015  (Modified Grain method)
    Subcooled liquid VP: 8.97E-013 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):  0.05312
       log Kow used: 5.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.478 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 :   1.50E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.939E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.11  (KowWin est)
  Log Kaw used:  -15.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1323
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3267  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5876  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4478
   Biowin6 (MITI Non-Linear Model):   0.1144
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1712
 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):  1.2E-010 Pa (8.97E-013 mm Hg)
  Log Koa (Koawin est  ): 20.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.51E+004 
       Octanol/air (Koa) model:  5.15E+007 
   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 = 136.7242 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 144.3242 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.939 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.889 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    :  617
      Log Koc:  2.790 

 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 = 2.232 (BCF = 170.8)
       log Kow used: 5.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.405E+013  hours   (3.502E+012 days)
    Half-Life from Model Lake : 9.169E+014  hours   (3.82E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              80.90  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.20  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       0.000144        0.995        1000       
   Water     7.6             900          1000       
   Soil      70.4            1.8e+003     1000       
   Sediment  22              8.1e+003     0          
     Persistence Time: 2.33e+003 hr

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