ChemSpider 2D Image | 6-(3-Acetyl-4-hydroxy-5-oxo-2-phenyl-2,5-dihydro-1H-pyrrol-1-yl)hexanoic acid | C18H21NO5

6-(3-Acetyl-4-hydroxy-5-oxo-2-phenyl-2,5-dihydro-1H-pyrrol-1-yl)hexanoic acid

  • Molecular FormulaC18H21NO5
  • Average mass331.363 Da
  • Monoisotopic mass331.141968 Da
  • ChemSpider ID2529982

More details:






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

1H-Pyrrole-1-hexanoic acid, 3-acetyl-2,5-dihydro-4-hydroxy-5-oxo-2-phenyl- [ACD/Index Name]
6-(3-Acetyl-4-hydroxy-5-oxo-2-phenyl-2,5-dihydro-1H-pyrrol-1-yl)hexanoic acid [ACD/IUPAC Name]
6-(3-Acetyl-4-hydroxy-5-oxo-2-phenyl-2,5-dihydro-1H-pyrrol-1-yl)hexansäure [German] [ACD/IUPAC Name]
Acide 6-(3-acétyl-4-hydroxy-5-oxo-2-phényl-2,5-dihydro-1H-pyrrol-1-yl)hexanoïque [French] [ACD/IUPAC Name]
1H-PYRROLE-1-HEXANOICACID, 3-ACETYL-2,5-DIHYDRO-4-HYDROXY-5-OXO-2-PHENYL-
220128-08-5 [RN]
6-(3-ACETYL-4-HYDROXY-5-OXO-2-PHENYL-2,5-DIHYDRO-1H-PYRROL-1-YL)HEXANOICACID
6-(3-Acetyl-4-hydroxy-5-oxo-2-phenyl-2,5-dihydro-pyrrol-1-yl)-hexanoic acid
6-(3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl)hexanoic acid
6-(3-acetyl-4-hydroxy-5-oxo-2-phenyl-3-pyrrolinyl)hexanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2961/0124685 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 612.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.7±3.0 kJ/mol
Flash Point: 324.5±31.5 °C
Index of Refraction: 1.590
Molar Refractivity: 86.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.42
ACD/LogD (pH 5.5): -0.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.04
ACD/LogD (pH 7.4): -3.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 95 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 58.6±3.0 dyne/cm
Molar Volume: 256.2±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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.87E-014  (Modified Grain method)
    Subcooled liquid VP: 6.97E-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):  174.3
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  199.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.681E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -15.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.177
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1663
   Biowin2 (Non-Linear Model)     :   0.9837
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9368  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0728  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5918
   Biowin6 (MITI Non-Linear Model):   0.4619
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0203
 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):  9.29E-010 Pa (6.97E-012 mm Hg)
  Log Koa (Koawin est  ): 17.177
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.23E+003 
       Octanol/air (Koa) model:  3.69E+004 
   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 =  69.9394 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.835 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.071250 E-17 cm3/molecule-sec
      Half-Life =     0.373 Days (at 7E11 mol/cm3)
      Half-Life =      8.955 Hrs
   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    :  13.28
      Log Koc:  1.123 

 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: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.35E+013  hours   (3.063E+012 days)
    Half-Life from Model Lake : 8.018E+014  hours   (3.341E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       5.56e-005       2.6          1000       
   Water     23.4            360          1000       
   Soil      76.6            720          1000       
   Sediment  0.0782          3.24e+003    0          
     Persistence Time: 704 hr




                    

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