ChemSpider 2D Image | N-[(2S)-2-{[(3S)-7-Amino-1-chloro-2-oxo-3-heptanyl]amino}propanoyl]-L-phenylalaninamide | C19H29ClN4O3

N-[(2S)-2-{[(3S)-7-Amino-1-chloro-2-oxo-3-heptanyl]amino}propanoyl]-L-phenylalaninamide

  • Molecular FormulaC19H29ClN4O3
  • Average mass396.912 Da
  • Monoisotopic mass396.192810 Da
  • ChemSpider ID166098

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

Benzenepropanamide, α-amino-N-[(2S)-2-[[(1S)-5-amino-1-(2-chloroacetyl)pentyl]amino]-1-oxopropyl]-, (αS)- [ACD/Index Name]
N-[(2S)-2-{[(3S)-7-Amino-1-chlor-2-oxo-3-heptanyl]amino}propanoyl]-L-phenylalaninamid [German] [ACD/IUPAC Name]
N-[(2S)-2-{[(3S)-7-Amino-1-chloro-2-oxo-3-heptanyl]amino}propanoyl]-L-phenylalaninamide [ACD/IUPAC Name]
N-[(2S)-2-{[(3S)-7-Amino-1-chloro-2-oxo-3-heptanyl]amino}propanoyl]-L-phénylalaninamide [French] [ACD/IUPAC Name]
(2S)-2-AMINO-N-[(2S)-2-[[(3S)-7-AMINO-1-CHLORO-2-OXO-HEPTAN-3-YL]AMINO]PROPANOYL]-3-PHENYL-PROPANAMIDE
52780-81-1 [RN]
Phe-ala-lys-chloromethyl ketone
phenylalanyl-alanyl-lysine chloromethyl ketone

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

Density: 1.2±0.1 g/cm3
Boiling Point: 604.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.9±3.0 kJ/mol
Flash Point: 319.3±31.5 °C
Index of Refraction: 1.549
Molar Refractivity: 105.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 6
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 0.81
ACD/LogD (pH 5.5): -3.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 127 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 332.7±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) =  0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.88E-015  (Modified Grain method)
    Subcooled liquid VP: 4.62E-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):  152.1
       log Kow used: 0.02 (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
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.362E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.02  (KowWin est)
  Log Kaw used:  -17.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.352
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0983
   Biowin2 (Non-Linear Model)     :   0.6841
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1468  (months      )
   Biowin4 (Primary Survey Model) :   3.2184  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1691
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1335
 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):  6.16E-010 Pa (4.62E-012 mm Hg)
  Log Koa (Koawin est  ): 17.352
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.87E+003 
       Octanol/air (Koa) model:  5.52E+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 = 184.5938 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.695 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    :  1.279E+004
      Log Koc:  4.107 

 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: 0.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.023E+016  hours   (4.263E+014 days)
    Half-Life from Model Lake : 1.116E+017  hours   (4.651E+015 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       5.09e-007       1.39         1000       
   Water     48.7            1.44e+003    1000       
   Soil      51.2            2.88e+003    1000       
   Sediment  0.0957          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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