ChemSpider 2D Image | 7-[2-Oxo-5-(3-oxooctyl)-1-pyrrolidinyl]heptanoic acid | C19H33NO4

7-[2-Oxo-5-(3-oxooctyl)-1-pyrrolidinyl]heptanoic acid

  • Molecular FormulaC19H33NO4
  • Average mass339.470 Da
  • Monoisotopic mass339.240967 Da
  • ChemSpider ID166398

More details:

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

1-Pyrrolidineheptanoic acid, 2-oxo-5-(3-oxooctyl)- [ACD/Index Name]
7-[2-Oxo-5-(3-oxooctyl)-1-pyrrolidinyl]heptanoic acid [ACD/IUPAC Name]
7-[2-Oxo-5-(3-oxooctyl)-1-pyrrolidinyl]heptansäure [German] [ACD/IUPAC Name]
Acide 7-[2-oxo-5-(3-oxooctyl)-1-pyrrolidinyl]heptanoïque [French] [ACD/IUPAC Name]
11-Deoxy-13,14-dihydro-8-azaprostaglandin E(1)
62006-01-3 [RN]
7-[2-OXO-5-(3-OXOOCTYL)PYRROLIDIN-1-YL]HEPTANOIC ACID

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

Density: 1.0±0.1 g/cm3
Boiling Point: 530.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 88.1±6.0 kJ/mol
Flash Point: 274.4±23.2 °C
Index of Refraction: 1.487
Molar Refractivity: 93.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 15.04
ACD/KOC (pH 5.5): 142.65
ACD/LogD (pH 7.4): 0.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.28
Polar Surface Area: 75 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 324.7±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.91E-010  (Modified Grain method)
    Subcooled liquid VP: 4.38E-008 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):  8.791
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60.742 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.56E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.495E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -12.837  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.247
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9840
   Biowin2 (Non-Linear Model)     :   0.9485
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0352  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1958  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7730
   Biowin6 (MITI Non-Linear Model):   0.7495
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2229
 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):  5.84E-006 Pa (4.38E-008 mm Hg)
  Log Koa (Koawin est  ): 16.247
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.514 
       Octanol/air (Koa) model:  4.34E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.949 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.2775 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.503 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  502.8
      Log Koc:  2.701 

 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: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  3.56E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.03E+011  hours   (1.263E+010 days)
    Half-Life from Model Lake : 3.306E+012  hours   (1.377E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       1.79e-006       5.01         1000       
   Water     16.2            360          1000       
   Soil      83.2            720          1000       
   Sediment  0.601           3.24e+003    0          
     Persistence Time: 783 hr

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