ChemSpider 2D Image | N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline | C17H23N5O5S

N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline

  • Molecular FormulaC17H23N5O5S
  • Average mass409.460 Da
  • Monoisotopic mass409.141998 Da
  • ChemSpider ID19981202

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

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

1-(N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl)-L-proline
L-Proline, 1-(N-((6-methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl)-
L-Proline, N-[(6-methyl-5-oxo-3-thiomorpholinyl)carbonyl]-L-histidyl- [ACD/Index Name]
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline
N-[(6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl]-L-histidyl-L-prolin [German] [ACD/IUPAC Name]
N-[(6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl]-L-histidyl-L-proline [ACD/IUPAC Name]
N-[(6-Méthyl-5-oxo-3-thiomorpholinyl)carbonyl]-L-histidyl-L-proline [French] [ACD/IUPAC Name]
(2S)-1-[(2S)-3-(1H-Imidazol-5-yl)-2-[(6-methyl-5-oxothiomorpholine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
96626-42-5 [RN]

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

Cnk 6004 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 960.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 146.6±3.0 kJ/mol
Flash Point: 534.9±34.3 °C
Index of Refraction: 1.616
Molar Refractivity: 99.8±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -1.14
ACD/LogD (pH 5.5): -2.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 170 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 70.1±3.0 dyne/cm
Molar Volume: 285.9±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) =  -1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  782.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  344.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-019  (Modified Grain method)
    Subcooled liquid VP: 1.01E-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):  1424
       log Kow used: -1.21 (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-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.815E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.21  (KowWin est)
  Log Kaw used:  -23.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.871
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3104
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4214  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1903  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0818
   Biowin6 (MITI Non-Linear Model):   0.0073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6005
 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):  1.35E-013 Pa (1.01E-015 mm Hg)
  Log Koa (Koawin est  ): 21.871
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E+007 
       Octanol/air (Koa) model:  1.82E+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 = 185.8032 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.691 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  782.3
      Log Koc:  2.893 

 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: -1.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.836E+021  hours   (2.432E+020 days)
    Half-Life from Model Lake : 6.367E+022  hours   (2.653E+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       7.64e-009       1.38         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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