ChemSpider 2D Image | L-Prolyl-L-glutaminyl-N-[(1E)-1-carboxy-5-methyl-1-hexen-3-yl]-L-isoleucinamide | C24H41N5O6

L-Prolyl-L-glutaminyl-N-[(1E)-1-carboxy-5-methyl-1-hexen-3-yl]-L-isoleucinamide

  • Molecular FormulaC24H41N5O6
  • Average mass495.612 Da
  • Monoisotopic mass495.305695 Da
  • ChemSpider ID9859407

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 5 defined stereocentres

More details:

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

L-Isoleucinamide, L-prolyl-L-glutaminyl-N-[1-[(E)-2-carboxyethenyl]-3-methylbutyl]- [ACD/Index Name]
L-Prolyl-L-glutaminyl-N-[(1E)-1-carboxy-5-methyl-1-hexen-3-yl]-L-isoleucinamid [German] [ACD/IUPAC Name]
L-Prolyl-L-glutaminyl-N-[(1E)-1-carboxy-5-methyl-1-hexen-3-yl]-L-isoleucinamide [ACD/IUPAC Name]
L-Prolyl-L-glutaminyl-N-[(1E)-1-carboxy-5-méthyl-1-hexén-3-yl]-L-isoleucinamide [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 891.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 140.6±6.0 kJ/mol
Flash Point: 492.9±34.3 °C
Index of Refraction: 1.525
Molar Refractivity: 130.2±0.3 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: 1.06
ACD/LogD (pH 5.5): -2.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 180 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 424.7±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) =  0.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  876.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.87E-022  (Modified Grain method)
    Subcooled liquid VP: 2.49E-018 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):  342.4
       log Kow used: 0.41 (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:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.57E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.275E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.41  (KowWin est)
  Log Kaw used:  -26.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5787
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2761  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.3832  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0114
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5826
 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):  3.32E-016 Pa (2.49E-018 mm Hg)
  Log Koa (Koawin est  ): 26.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.04E+009 
       Octanol/air (Koa) model:  1.61E+014 
   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 = 177.4713 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 180.1313 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.723 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.713 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   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    :  2.338E+005
      Log Koc:  5.369 

 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: 0.41 (estimated)

 Volatilization from Water:
    Henry LC:  9.57E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.362E+025  hours   (5.675E+023 days)
    Half-Life from Model Lake : 1.486E+026  hours   (6.191E+024 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.49e-009       1.4          1000       
   Water     44.8            900          1000       
   Soil      55.2            1.8e+003     1000       
   Sediment  0.0881          8.1e+003     0          
     Persistence Time: 995 hr

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