ChemSpider 2D Image | P-HYDROXYHIPPURYL-HIS-LEU-OH | C21H27N5O6

P-HYDROXYHIPPURYL-HIS-LEU-OH

  • Molecular FormulaC21H27N5O6
  • Average mass445.469 Da
  • Monoisotopic mass445.196136 Da
  • ChemSpider ID116970

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

77697-23-5 [RN]
L-Leucine, N-(4-hydroxybenzoyl)glycyl-L-histidyl- [ACD/Index Name]
N-(4-Hydroxybenzoyl)glycyl-L-histidyl-L-leucin [German] [ACD/IUPAC Name]
N-(4-Hydroxybenzoyl)glycyl-L-histidyl-L-leucine [ACD/IUPAC Name]
N-(4-Hydroxybenzoyl)glycyl-L-histidyl-L-leucine [French] [ACD/IUPAC Name]
P-HYDROXYHIPPURYL-HIS-LEU-OH
(2S)-2-[(2S)-2-{2-[(4-HYDROXYPHENYL)FORMAMIDO]ACETAMIDO}-3-(1H-IMIDAZOL-4-YL)PROPANAMIDO]-4-METHYLPENTANOIC ACID
(2S)-2-[(2S)-2-{2-[(4-HYDROXYPHENYL)FORMAMIDO]ACETAMIDO}-3-(3H-IMIDAZOL-4-YL)PROPANAMIDO]-4-METHYLPENTANOIC ACID
(2S)-2-[[(2S)-2-[[2-[(4-hydroxybenzoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
(2S)-2-[[(2S)-2-[[2-[(4-hydroxybenzoyl)amino]acetyl]amino]-3-(3H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 945.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 144.1±3.0 kJ/mol
    Flash Point: 525.4±34.3 °C
    Index of Refraction: 1.599
    Molar Refractivity: 113.8±0.3 cm3
    #H bond acceptors: 11
    #H bond donors: 6
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 2
    ACD/LogP: 1.00
    ACD/LogD (pH 5.5): -2.03
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.70
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 174 Å2
    Polarizability: 45.1±0.5 10-24cm3
    Surface Tension: 63.2±3.0 dyne/cm
    Molar Volume: 333.2±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):  859.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-023  (Modified Grain method)
    Subcooled liquid VP: 1.5E-019 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):  269.4
       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:
       Phenols-acid
       Imidazoles-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.375E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.05  (KowWin est)
  Log Kaw used:  -25.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.352
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4091
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3982  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1780  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0466
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8991
 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):  2E-017 Pa (1.5E-019 mm Hg)
  Log Koa (Koawin est  ): 25.352
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E+011 
       Octanol/air (Koa) model:  5.52E+012 
   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 = 162.3190 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.791 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  586.2
      Log Koc:  2.768 

 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: 0.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.013E+024  hours   (4.22E+022 days)
    Half-Life from Model Lake : 1.105E+025  hours   (4.604E+023 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       3.19e-007       1.58         1000       
   Water     45.7            900          1000       
   Soil      54.2            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 983 hr

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