ChemSpider 2D Image | N-[(3-Oxo-2-azabicyclo[3.1.0]hex-1-yl)carbonyl]-L-histidyl-L-prolinamide | C17H22N6O4

N-[(3-Oxo-2-azabicyclo[3.1.0]hex-1-yl)carbonyl]-L-histidyl-L-prolinamide

  • Molecular FormulaC17H22N6O4
  • Average mass374.394 Da
  • Monoisotopic mass374.170258 Da
  • ChemSpider ID169386

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

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

L-Prolinamide, N-[(3-oxo-2-azabicyclo[3.1.0]hex-1-yl)carbonyl]-L-histidyl- [ACD/Index Name]
N-[(3-Oxo-2-azabicyclo[3.1.0]hex-1-yl)carbonyl]-L-histidyl-L-prolinamid [German] [ACD/IUPAC Name]
N-[(3-Oxo-2-azabicyclo[3.1.0]hex-1-yl)carbonyl]-L-histidyl-L-prolinamide [ACD/IUPAC Name]
N-[(3-Oxo-2-azabicyclo[3.1.0]hex-1-yl)carbonyl]-L-histidyl-L-prolinamide [French] [ACD/IUPAC Name]
1-(2,3-Methano-glp)-thyrotropin-releasing hormone
120083-46-7 [RN]
N-[(2S)-1-[(2S)-2-CARBAMOYLPYRROLIDIN-1-YL]-3-(3H-IMIDAZOL-4-YL)-1-OXOPROPAN-2-YL]-3-OXO-2-AZABICYCLO[3.1.0]HEXANE-1-CARBOXAMIDE
Thyrotropin-releasing hormone, 1-(methano-glp(2,3))-
Thyrotropin-releasing hormone, 1-(methanopyroglutamic acid(2,3))-
TRH, 1-(2,3-methano-glp)-

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

Density: 1.5±0.1 g/cm3
Boiling Point: 984.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 143.8±3.0 kJ/mol
Flash Point: 549.4±34.3 °C
Index of Refraction: 1.659
Molar Refractivity: 91.5±0.3 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -3.17
ACD/LogD (pH 5.5): -3.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.68
Polar Surface Area: 150 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 86.1±3.0 dyne/cm
Molar Volume: 248.4±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) =  -1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  775.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  341.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.97E-019  (Modified Grain method)
    Subcooled liquid VP: 1.57E-015 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):  3233
       log Kow used: -1.38 (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:
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.049E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.38  (KowWin est)
  Log Kaw used:  -23.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.651
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2806
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8680  (months      )
   Biowin4 (Primary Survey Model) :   3.9073  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2060
   Biowin6 (MITI Non-Linear Model):   0.0323
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7693
 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):  2.09E-013 Pa (1.57E-015 mm Hg)
  Log Koa (Koawin est  ): 21.651
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E+007 
       Octanol/air (Koa) model:  1.1E+009 
   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 = 141.0227 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.910 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    :  2.513E+004
      Log Koc:  4.400 

 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: -1.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.969E+021  hours   (2.07E+020 days)
    Half-Life from Model Lake :  5.42E+022  hours   (2.259E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       4.51e-009       1.82         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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