ChemSpider 2D Image | L-Valine,L-arginylglycyl-L-a-aspartyl- | C17H31N7O7

L-Valine,L-arginylglycyl-L-a-aspartyl-

  • Molecular FormulaC17H31N7O7
  • Average mass445.471 Da
  • Monoisotopic mass445.228485 Da
  • ChemSpider ID8108830

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

93674-99-8 [RN]
L-Valine, N-(N-(N-L-arginylglycyl)-L-α-aspartyl)-
L-Valine, N5-(diaminomethylene)-L-ornithylglycyl-L-α-aspartyl- [ACD/Index Name]
L-Valine,L-arginylglycyl-L-a-aspartyl-
N-(N-(N-L-Arginylglycyl)-L-α-aspartyl)-L-valine
N5-(Diaminomethylen)-L-ornithylglycyl-L-α-asparagyl-L-valin [German] [ACD/IUPAC Name]
N5-(Diaminomethylene)-L-ornithylglycyl-L-α-aspartyl-L-valine [ACD/IUPAC Name]
N5-(Diaminométhylène)-L-ornithylglycyl-L-α-aspartyl-L-valine [French] [ACD/IUPAC Name]
(2S)-2-[(2S)-2-{2-[(2S)-2-amino-5-carbamimidamidopentanamido]acetamido}-3-carboxypropanamido]-3-methylbutanoic acid
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.628
    Molar Refractivity: 104.4±0.5 cm3
    #H bond acceptors: 14
    #H bond donors: 11
    #Freely Rotating Bonds: 14
    #Rule of 5 Violations: 2
    ACD/LogP: -1.22
    ACD/LogD (pH 5.5): -4.62
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.88
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 252 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 64.9±7.0 dyne/cm
    Molar Volume: 294.5±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) =  -3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  841.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.62E-021  (Modified Grain method)
    Subcooled liquid VP: 2.37E-017 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):  1.524e+005
       log Kow used: -3.85 (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 :   1.98E-035  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.777E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.85  (KowWin est)
  Log Kaw used:  -33.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  29.242
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4651
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8057  (weeks       )
   Biowin4 (Primary Survey Model) :   4.6357  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2076
   Biowin6 (MITI Non-Linear Model):   0.0197
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0093
 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):  3.16E-015 Pa (2.37E-017 mm Hg)
  Log Koa (Koawin est  ): 29.242
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.49E+008 
       Octanol/air (Koa) model:  4.29E+016 
   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 = 127.2259 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.009 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    :  1.354E+004
      Log Koc:  4.132 

 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: -3.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-035 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.241E+031  hours   (2.6E+030 days)
    Half-Life from Model Lake : 6.808E+032  hours   (2.837E+031 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       5.57e-017       2.02         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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