ChemSpider 2D Image | 5-Oxo-L-prolylglycyl-N-(4-nitrophenyl)-L-argininamide | C19H26N8O6

5-Oxo-L-prolylglycyl-N-(4-nitrophenyl)-L-argininamide

  • Molecular FormulaC19H26N8O6
  • Average mass462.460 Da
  • Monoisotopic mass462.197540 Da
  • ChemSpider ID108746
  • defined stereocentres - 2 of 2 defined stereocentres


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

5-Oxo-L-prolylglycyl-N-(4-nitrophenyl)-L-argininamide
5-Oxo-L-prolylglycyl-N5-(diaminomethylen)-N-(4-nitrophenyl)-L-ornithinamid [German] [ACD/IUPAC Name]
5-Oxo-L-prolylglycyl-N5-(diaminomethylene)-N-(4-nitrophenyl)-L-ornithinamide [ACD/IUPAC Name]
5-Oxo-L-prolylglycyl-N5-(diaminométhylène)-N-(4-nitrophényl)-L-ornithinamide [French] [ACD/IUPAC Name]
L-Argininamide, 5-oxo-L-prolylglycyl-N-(4-nitrophenyl)-
L-Ornithinamide, 5-oxo-L-prolylglycyl-N5-(diaminomethylene)-N-(4-nitrophenyl)- [ACD/Index Name]
(2S)-5-[(DIAMINOMETHYLIDENE)AMINO]-N-(4-NITROPHENYL)-2-(2-{[(2S)-5-OXOPYRROLIDIN-2-YL]FORMAMIDO}ACETAMIDO)PENTANAMIDE
5-Oxo-L-prolylglycyl-L-arginine 4-nitroanilide
5-Oxo-pro-gly-arg-4-nitroanilide
5-oxo-prolyl-glycyl-arginine-4-nitroanilide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

S-2444 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.700
Molar Refractivity: 113.2±0.5 cm3
#H bond acceptors: 14
#H bond donors: 8
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: -0.93
ACD/LogD (pH 5.5): -3.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 227 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 74.4±7.0 dyne/cm
Molar Volume: 292.7±7.0 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) =  -2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  858.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-021  (Modified Grain method)
    Subcooled liquid VP: 8.17E-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):  3128
       log Kow used: -2.46 (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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-032  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.093E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.46  (KowWin est)
  Log Kaw used:  -30.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.895
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0629
   Biowin2 (Non-Linear Model)     :   0.9910
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7907  (months      )
   Biowin4 (Primary Survey Model) :   3.8938  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1130
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2937
 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):  1.09E-015 Pa (8.17E-018 mm Hg)
  Log Koa (Koawin est  ): 27.895
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.75E+009 
       Octanol/air (Koa) model:  1.93E+015 
   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 =  91.6431 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.401 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    :  1.963E+005
      Log Koc:  5.293 

 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: -2.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-032 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.166E+029  hours   (4.858E+027 days)
    Half-Life from Model Lake : 1.272E+030  hours   (5.299E+028 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       4.37e-014       2.8          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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