ChemSpider 2D Image | H-D-Arg-Phe-OH | C15H23N5O3

H-D-Arg-Phe-OH

  • Molecular FormulaC15H23N5O3
  • Average mass321.375 Da
  • Monoisotopic mass321.180084 Da
  • ChemSpider ID5382975

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

133410-92-1 [RN]
H-D-Arg-Phe-OH
L-Phenylalanine, N5-(diaminomethylene)-D-ornithyl- [ACD/Index Name]
N5-(Diaminomethylen)-D-ornithyl-L-phenylalanin [German] [ACD/IUPAC Name]
N5-(Diaminomethylene)-D-ornithyl-L-phenylalanine [ACD/IUPAC Name]
N5-(Diaminométhylène)-D-ornithyl-L-phénylalanine [French] [ACD/IUPAC Name]
(S)-2-((R)-2-amino-5-guanidinopentanamido)-3-phenylpropanoic acid

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.622
    Molar Refractivity: 83.5±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 8
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 0.08
    ACD/LogD (pH 5.5): -3.83
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.18
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 157 Å2
    Polarizability: 33.1±0.5 10-24cm3
    Surface Tension: 58.8±7.0 dyne/cm
    Molar Volume: 237.2±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) =  -0.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  319.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.66E-014  (Modified Grain method)
    Subcooled liquid VP: 1.99E-010 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):  1163
       log Kow used: -0.48 (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 :   1.31E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.512E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.48  (KowWin est)
  Log Kaw used:  -22.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.791
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2140
   Biowin2 (Non-Linear Model)     :   0.9949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7710  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9547  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1294
   Biowin6 (MITI Non-Linear Model):   0.0307
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0022
 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):  2.65E-008 Pa (1.99E-010 mm Hg)
  Log Koa (Koawin est  ): 21.791
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  113 
       Octanol/air (Koa) model:  1.52E+009 
   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 = 106.0375 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.210 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    :  2281
      Log Koc:  3.358 

 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: -0.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.012E+020  hours   (3.338E+019 days)
    Half-Life from Model Lake : 8.741E+021  hours   (3.642E+020 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       3.54e-013       2.42         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr

    Click to predict properties on the Chemicalize site


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