ChemSpider 2D Image | 1-[(5S)-5-(Benzoylamino)-4-oxo-6-phenylhexanoyl]-L-proline | C24H26N2O5

1-[(5S)-5-(Benzoylamino)-4-oxo-6-phenylhexanoyl]-L-proline

  • Molecular FormulaC24H26N2O5
  • Average mass422.474 Da
  • Monoisotopic mass422.184174 Da
  • ChemSpider ID137613

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-[(5S)-5-(Benzoylamino)-4-oxo-6-phenylhexanoyl]-L-prolin [German] [ACD/IUPAC Name]
1-[(5S)-5-(Benzoylamino)-4-oxo-6-phenylhexanoyl]-L-proline [ACD/IUPAC Name]
1-[(5S)-5-(Benzoylamino)-4-oxo-6-phénylhexanoyl]-L-proline [French] [ACD/IUPAC Name]
L-Proline, 1-[(5S)-5-(benzoylamino)-1,4-dioxo-6-phenylhexyl]- [ACD/Index Name]
(2S)-1-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid
(5S-5-Benzamido-4-oxo-6-phenylhexanoyl-L-proline)
(S)-1-((S)-5-benzamido-4-oxo-6-phenylhexanoyl)pyrrolidine-2-carboxylic acid
1-(5-Benzoylamino-4-oxo-6-phenyl-hexanoyl)-pyrrolidine-2-carboxylic acid
74075-33-5 [RN]
Compound 20
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Sri 20 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 734.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.6±3.0 kJ/mol
Flash Point: 398.3±32.9 °C
Index of Refraction: 1.599
Molar Refractivity: 113.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): -0.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.80
ACD/LogD (pH 7.4): -1.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 104 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 58.0±3.0 dyne/cm
Molar Volume: 332.2±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.54E-015  (Modified Grain method)
    Subcooled liquid VP: 3.29E-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):  11.71
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1191.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.155E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -16.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.965
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3571
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4684  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9537  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1537
   Biowin6 (MITI Non-Linear Model):   0.0289
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5790
 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):  4.39E-010 Pa (3.29E-012 mm Hg)
  Log Koa (Koawin est  ): 18.965
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.84E+003 
       Octanol/air (Koa) model:  2.26E+006 
   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 =  53.6058 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.394 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1553
      Log Koc:  3.191 

 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: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.705E+014  hours   (4.044E+013 days)
    Half-Life from Model Lake : 1.059E+016  hours   (4.411E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       5.49e-006       4.79         1000       
   Water     14.6            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  0.165           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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