ChemSpider 2D Image | Protirelin | C16H22N6O4

Protirelin

  • Molecular FormulaC16H22N6O4
  • Average mass362.384 Da
  • Monoisotopic mass362.170258 Da
  • ChemSpider ID554166
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(2S)-5-Hydroxy-N-[(2S)-1-{(2S)-2-[hydroxy(imino)methyl]-1-pyrrolidinyl}-3-(1H-imidazol-5-yl)-1-oxo-2-propanyl]-3,4-dihydro-2H-pyrrol-2-carboximidsäure [German] [ACD/IUPAC Name]
(2S)-5-Hydroxy-N-[(2S)-1-{(2S)-2-[hydroxy(imino)methyl]-1-pyrrolidinyl}-3-(1H-imidazol-5-yl)-1-oxo-2-propanyl]-3,4-dihydro-2H-pyrrole-2-carboximidic acid [ACD/IUPAC Name]
246-143-4 [EINECS]
2H-Pyrrole-2-carboximidic acid, 3,4-dihydro-5-hydroxy-N-[(1S)-2-[(2S)-2-(hydroxyiminomethyl)-1-pyrrolidinyl]-1-(1H-imidazol-5-ylmethyl)-2-oxoethyl]-, (2S)- [ACD/Index Name]
54974-54-8 [RN]
5-Oxo-L-prolyl-L-histidyl-L-prolinamid [German] [ACD/IUPAC Name]
5-Oxo-L-prolyl-L-histidyl-L-prolinamide [ACD/IUPAC Name]
5-Oxo-L-prolyl-L-histidyl-L-prolinamide [French] [ACD/IUPAC Name]
Abbott 38579
Acide (2S)-5-hydroxy-N-[(2S)-1-{(2S)-2-[hydroxy(imino)méthyl]-1-pyrrolidinyl}-3-(1H-imidazol-5-yl)-1-oxo-2-propanyl]-3,4-dihydro-2H-pyrrole-2-carboximidique [French] [ACD/IUPAC Name]
More...

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

FDA 1725 [DBID]
C03958 [DBID]
CCRIS 2593 [DBID]
CHEBI:35940 [DBID]
D00176 [DBID]
P1319_SIGMA [DBID]
PR 546 [DBID]
PR-546 [DBID]
ZINC04096261 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 784.2±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 119.7±3.0 kJ/mol
Flash Point: 428.1±35.7 °C
Index of Refraction: 1.755
Molar Refractivity: 90.1±0.5 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -2.96
ACD/LogD (pH 5.5): -5.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 158 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 76.4±7.0 dyne/cm
Molar Volume: 220.1±7.0 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) =  -1.64
    Log Kow (Exper. database match) =  -2.46
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  769.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  338.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.97E-019  (Modified Grain method)
    Subcooled liquid VP: 2.19E-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):  3.22e+004
       log Kow used: -2.46 (expkow database)
       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 :   3.89E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.841E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.46  (exp database)
  Log Kaw used:  -22.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.339
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4703
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1066  (months      )
   Biowin4 (Primary Survey Model) :   4.0781  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1741
   Biowin6 (MITI Non-Linear Model):   0.0307
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4351
 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):  2.92E-013 Pa (2.19E-015 mm Hg)
  Log Koa (Koawin est  ): 20.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E+007 
       Octanol/air (Koa) model:  5.36E+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 = 154.2565 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.832 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    :  1.447E+004
      Log Koc:  4.160 

 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: -2.46 (expkow database)

 Volatilization from Water:
    Henry LC:  3.89E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.865E+021  hours   (1.194E+020 days)
    Half-Life from Model Lake : 3.126E+022  hours   (1.302E+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       5.41e-009       1.66         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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