ChemSpider 2D Image | 5-Oxo-L-prolyl-L-phenylalanyl-L-prolinamide | C19H24N4O4

5-Oxo-L-prolyl-L-phenylalanyl-L-prolinamide

  • Molecular FormulaC19H24N4O4
  • Average mass372.418 Da
  • Monoisotopic mass372.179749 Da
  • ChemSpider ID142137
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

5-Oxo-L-prolyl-L-phenylalanyl-L-prolinamid [German] [ACD/IUPAC Name]
5-Oxo-L-prolyl-L-phenylalanyl-L-prolinamide [ACD/IUPAC Name]
5-Oxo-L-prolyl-L-phénylalanyl-L-prolinamide [French] [ACD/IUPAC Name]
L-Prolinamide, 5-oxo-L-prolyl-L-phenylalanyl- [ACD/Index Name]
(PHE2)-TRH
[PHE2]THYROTROPIN-RELEASING HORMONE
1-[2-[2-oxo-(5S)-dihydro-2H-5-pyrrolylcarboxamido]-3-phenyl-(2S)-propanoyl]-(2S)-tetrahydro-1H-2-pyrrolecarboxamide
34783-35-2 [RN]
L-pyroglutamyl-L-phenyalanyl-L-prolinamide
Pglu-phe-pro-NH2
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS002089 [DBID]
AIDS-002089 [DBID]
ZINC04899474 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 829.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 120.6±3.0 kJ/mol
Flash Point: 455.5±34.3 °C
Index of Refraction: 1.596
Molar Refractivity: 96.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.63
ACD/LogD (pH 5.5): 0.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 24.97
ACD/LogD (pH 7.4): 0.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 24.97
Polar Surface Area: 122 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 61.3±3.0 dyne/cm
Molar Volume: 283.3±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) =  0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  693.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-016  (Modified Grain method)
    Subcooled liquid VP: 2.49E-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):  125.4
       log Kow used: 0.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.59E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.620E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.29  (KowWin est)
  Log Kaw used:  -19.641  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.931
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5936
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1065  (months      )
   Biowin4 (Primary Survey Model) :   4.0685  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1689
   Biowin6 (MITI Non-Linear Model):   0.0329
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5032
 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):  3.32E-011 Pa (2.49E-013 mm Hg)
  Log Koa (Koawin est  ): 19.931
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.04E+004 
       Octanol/air (Koa) model:  2.09E+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 =  69.6470 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.843 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    :  2.461E+005
      Log Koc:  5.391 

 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: 0.29 (estimated)

 Volatilization from Water:
    Henry LC:  5.59E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.021E+018  hours   (8.422E+016 days)
    Half-Life from Model Lake : 2.205E+019  hours   (9.188E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.25e-008       3.69         1000       
   Water     48.1            1.44e+003    1000       
   Soil      51.8            2.88e+003    1000       
   Sediment  0.0953          1.3e+004     0          
     Persistence Time: 1.19e+003 hr




                    

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