ChemSpider 2D Image | N-{[(3S)-1,1-Dioxido-1,2-thiazolidin-3-yl]carbonyl}-L-histidyl-L-prolinamide | C15H22N6O5S

N-{[(3S)-1,1-Dioxido-1,2-thiazolidin-3-yl]carbonyl}-L-histidyl-L-prolinamide

  • Molecular FormulaC15H22N6O5S
  • Average mass398.437 Da
  • Monoisotopic mass398.137238 Da
  • ChemSpider ID9102685
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

L-Prolinamide, N-[[(3S)-1,1-dioxido-3-isothiazolidinyl]carbonyl]-L-histidyl- [ACD/Index Name]
N-{[(3S)-1,1-Dioxido-1,2-thiazolidin-3-yl]carbonyl}-L-histidyl-L-prolinamid [German] [ACD/IUPAC Name]
N-{[(3S)-1,1-Dioxido-1,2-thiazolidin-3-yl]carbonyl}-L-histidyl-L-prolinamide [ACD/IUPAC Name]
N-{[(3S)-1,1-Dioxydo-1,2-thiazolidin-3-yl]carbonyl}-L-histidyl-L-prolinamide [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.627
Molar Refractivity: 93.9±0.4 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -3.54
ACD/LogD (pH 5.5): -3.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 176 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 76.7±3.0 dyne/cm
Molar Volume: 264.9±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) =  -3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  765.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  336.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.32E-019  (Modified Grain method)
    Subcooled liquid VP: 2.87E-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):  1.371e+005
       log Kow used: -3.46 (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 :   7.36E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.182E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.46  (KowWin est)
  Log Kaw used:  -20.522  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.062
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2430
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0812  (months      )
   Biowin4 (Primary Survey Model) :   3.8206  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0597
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8672
 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):  3.83E-013 Pa (2.87E-015 mm Hg)
  Log Koa (Koawin est  ): 17.062
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.84E+006 
       Octanol/air (Koa) model:  2.83E+004 
   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 = 153.6714 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.835 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    :  2672
      Log Koc:  3.427 

 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: -3.46 (estimated)

 Volatilization from Water:
    Henry LC:  7.36E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.588E+019  hours   (6.616E+017 days)
    Half-Life from Model Lake : 1.732E+020  hours   (7.218E+018 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       7.69e-007       1.67         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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