ChemSpider 2D Image | (2S,3S)-3-({(2S)-1-[(4-Acetamidobutyl)amino]-3-methyl-1-oxo-2-pentanyl}carbamoyl)-2-oxiranecarboxylic acid | C16H27N3O6

(2S,3S)-3-({(2S)-1-[(4-Acetamidobutyl)amino]-3-methyl-1-oxo-2-pentanyl}carbamoyl)-2-oxiranecarboxylic acid

  • Molecular FormulaC16H27N3O6
  • Average mass357.402 Da
  • Monoisotopic mass357.189972 Da
  • ChemSpider ID111547

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(2S,3S)-3-({(2S)-1-[(4-Acetamidobutyl)amino]-3-methyl-1-oxo-2-pentanyl}carbamoyl)-2-oxirancarbonsäure [German] [ACD/IUPAC Name]
(2S,3S)-3-({(2S)-1-[(4-Acetamidobutyl)amino]-3-methyl-1-oxo-2-pentanyl}carbamoyl)-2-oxiranecarboxylic acid [ACD/IUPAC Name]
2-Oxiranecarboxylic acid, 3-[[[(1S)-1-[[[4-(acetylamino)butyl]amino]carbonyl]-2-methylbutyl]amino]carbonyl]-, (2S,3S)- [ACD/Index Name]
Acide (2S,3S)-3-({(2S)-1-[(4-acétamidobutyl)amino]-3-méthyl-1-oxo-2-pentanyl}carbamoyl)-2-oxiranecarboxylique [French] [ACD/IUPAC Name]
3-Carboxy-2,3-epoxypropionyl-leucylamido-(4-acetamido)butane
95499-84-6 [RN]
Ac-Ep 459
Oxiranecarboxylic acid, 3-(((1-(((4-(acetylamino)butyl)amino)carbonyl)-3-methylbutyl)amino)carbonyl)-, (2S-(2α,3β(R*)))-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 755.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.5 mmHg at 25°C
Enthalpy of Vaporization: 119.8±6.0 kJ/mol
Flash Point: 410.9±32.9 °C
Index of Refraction: 1.516
Molar Refractivity: 87.9±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: -1.02
ACD/LogD (pH 5.5): -3.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 137 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 290.8±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) =  -0.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.35E-015  (Modified Grain method)
    Subcooled liquid VP: 4.32E-012 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):  299.6
       log Kow used: -0.05 (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:
       Epoxides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.82E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.967E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.05  (KowWin est)
  Log Kaw used:  -19.806  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.756
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9332
   Biowin2 (Non-Linear Model)     :   0.9616
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6026  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.3242  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3832
   Biowin6 (MITI Non-Linear Model):   0.0863
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2996
 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):  5.76E-010 Pa (4.32E-012 mm Hg)
  Log Koa (Koawin est  ): 19.756
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.21E+003 
       Octanol/air (Koa) model:  1.4E+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 =  48.4062 E-12 cm3/molecule-sec
      Half-Life =     0.221 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.652 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    :  74.61
      Log Koc:  1.873 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.702E-009  L/mol-sec
  Ka Half-Life at pH 7: 1.290E+008  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.05 (estimated)

 Volatilization from Water:
    Henry LC:  3.82E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.898E+018  hours   (1.207E+017 days)
    Half-Life from Model Lake : 3.161E+019  hours   (1.317E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       2.2e-009        5.3          1000       
   Water     45.8            900          1000       
   Soil      54.1            1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 981 hr

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