ChemSpider 2D Image | 5-Oxo-L-prolyl-L-seryl-D-leucinamide | C14H24N4O5

5-Oxo-L-prolyl-L-seryl-D-leucinamide

  • Molecular FormulaC14H24N4O5
  • Average mass328.364 Da
  • Monoisotopic mass328.174683 Da
  • ChemSpider ID5495022

  • 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-seryl-D-leucinamid [German] [ACD/IUPAC Name]
5-Oxo-L-prolyl-L-seryl-D-leucinamide [ACD/IUPAC Name]
5-Oxo-L-prolyl-L-séryl-D-leucinamide [French] [ACD/IUPAC Name]
D-Leucinamide, 5-oxo-L-prolyl-L-seryl- [ACD/Index Name]

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

ZINC04256763 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 803.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.4 mmHg at 25°C
Enthalpy of Vaporization: 133.0±6.0 kJ/mol
Flash Point: 439.5±34.3 °C
Index of Refraction: 1.534
Molar Refractivity: 80.4±0.3 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: -2.20
ACD/LogD (pH 5.5): -1.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.03
ACD/LogD (pH 7.4): -1.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.03
Polar Surface Area: 151 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 55.2±3.0 dyne/cm
Molar Volume: 258.7±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) =  -2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  687.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-019  (Modified Grain method)
    Subcooled liquid VP: 2.31E-016 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):  3.571e+004
       log Kow used: -2.27 (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 :   4.61E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.359E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.27  (KowWin est)
  Log Kaw used:  -22.725  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.455
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5905
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4166  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.3251  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4024
   Biowin6 (MITI Non-Linear Model):   0.1878
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1079
 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):  3.08E-014 Pa (2.31E-016 mm Hg)
  Log Koa (Koawin est  ): 20.455
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.74E+007 
       Octanol/air (Koa) model:  7E+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 =  67.6048 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.899 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    :  659.8
      Log Koc:  2.819 

 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: -2.27 (estimated)

 Volatilization from Water:
    Henry LC:  4.61E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.301E+021  hours   (9.589E+019 days)
    Half-Life from Model Lake : 2.511E+022  hours   (1.046E+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       5.64e-008       3.8          1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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