ChemSpider 2D Image | 7-{(2S)-2-[(1E,3R)-3-Hydroxy-1-octen-1-yl]-5-oxo-1-pyrrolidinyl}heptanoic acid | C19H33NO4

7-{(2S)-2-[(1E,3R)-3-Hydroxy-1-octen-1-yl]-5-oxo-1-pyrrolidinyl}heptanoic acid

  • Molecular FormulaC19H33NO4
  • Average mass339.470 Da
  • Monoisotopic mass339.240967 Da
  • ChemSpider ID4955898

  • 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

1-Pyrrolidineheptanoic acid, 2-[(1E,3R)-3-hydroxy-1-octen-1-yl]-5-oxo-, (2S)- [ACD/Index Name]
7-{(2S)-2-[(1E,3R)-3-Hydroxy-1-octen-1-yl]-5-oxo-1-pyrrolidinyl}heptanoic acid [ACD/IUPAC Name]
7-{(2S)-2-[(1E,3R)-3-Hydroxy-1-octen-1-yl]-5-oxo-1-pyrrolidinyl}heptansäure [German] [ACD/IUPAC Name]
Acide 7-{(2S)-2-[(1E,3R)-3-hydroxy-1-octén-1-yl]-5-oxo-1-pyrrolidinyl}heptanoïque [French] [ACD/IUPAC Name]
11-Deoxy-8-azaprostaglandin E(1)
1-Pyrrolidineheptanoic acid, 2-(3-hydroxy-1-octenyl)-5-oxo-, (R*,S*-(E))-(±)-
57740-61-1 [RN]
7-[(S)-2-((E)-(R)-3-Hydroxy-oct-1-enyl)-5-oxo-pyrrolidin-1-yl]-heptanoic acid
CHEMBL45372

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

Density: 1.1±0.1 g/cm3
Boiling Point: 537.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.7±6.0 kJ/mol
Flash Point: 279.0±30.1 °C
Index of Refraction: 1.541
Molar Refractivity: 96.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 12.22
ACD/KOC (pH 5.5): 122.95
ACD/LogD (pH 7.4): 0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.97
Polar Surface Area: 78 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 49.7±3.0 dyne/cm
Molar Volume: 307.3±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-012  (Modified Grain method)
    Subcooled liquid VP: 1.26E-010 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):  4.908
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  139.43 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 :   3.00E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.083E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -13.911  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.621
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1359
   Biowin2 (Non-Linear Model)     :   0.9888
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2177  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3475  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6793
   Biowin6 (MITI Non-Linear Model):   0.5903
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0631
 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):  1.68E-008 Pa (1.26E-010 mm Hg)
  Log Koa (Koawin est  ): 17.621
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  179 
       Octanol/air (Koa) model:  1.03E+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 = 106.8712 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 114.4712 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.201 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.121 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    :  269
      Log Koc:  2.430 

 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: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  3E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.596E+012  hours   (1.498E+011 days)
    Half-Life from Model Lake : 3.923E+013  hours   (1.634E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              18.76  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.53  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       5.16e-005       1.12         1000       
   Water     15.9            360          1000       
   Soil      83              720          1000       
   Sediment  1.09            3.24e+003    0          
     Persistence Time: 789 hr

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