ChemSpider 2D Image | Hippuryl-Arg | C15H21N5O4

Hippuryl-Arg

  • Molecular FormulaC15H21N5O4
  • Average mass335.358 Da
  • Monoisotopic mass335.159363 Da
  • ChemSpider ID87415

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

212-015-1 [EINECS]
744-46-7 [RN]
Hippuryl-Arg
hippuryl-L-arginine
L-Arginine,N-benzoylglycyl-
L-Ornithine, N-benzoylglycyl-N5-(diaminomethylene)- [ACD/Index Name]
MFCD00055706
N-Benzoyl-Gly-Arg
N-Benzoylglycyl-L-arginine
N-Benzoylglycyl-N5-(diaminomethylen)-L-ornithin [German] [ACD/IUPAC Name]
More...

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

NSC 89637 [DBID]
ZINC02516109 [DBID]

    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: 1.623
    Molar Refractivity: 85.5±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 7
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: -0.27
    ACD/LogD (pH 5.5): -3.02
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.05
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 160 Å2
    Polarizability: 33.9±0.5 10-24cm3
    Surface Tension: 60.1±7.0 dyne/cm
    Molar Volume: 242.4±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) =  -1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.9E-014  (Modified Grain method)
    Subcooled liquid VP: 1.91E-011 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):  3678
       log Kow used: -1.17 (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 :   1.24E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.679E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.17  (KowWin est)
  Log Kaw used:  -21.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.125
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2090
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7363  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1652  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3369
   Biowin6 (MITI Non-Linear Model):   0.1160
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4338
 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):  2.55E-009 Pa (1.91E-011 mm Hg)
  Log Koa (Koawin est  ): 20.125
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E+003 
       Octanol/air (Koa) model:  3.27E+007 
   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 =  69.4820 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.847 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    :  265.5
      Log Koc:  2.424 

 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: -1.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.647E+019  hours   (3.603E+018 days)
    Half-Life from Model Lake : 9.433E+020  hours   (3.93E+019 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       1.52e-011       3.69         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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