ChemSpider 2D Image | N-(4-Hydroxybenzoyl)glycyl-N~5~-(diaminomethylene)-L-ornithine | C15H21N5O5

N-(4-Hydroxybenzoyl)glycyl-N5-(diaminomethylene)-L-ornithine

  • Molecular FormulaC15H21N5O5
  • Average mass351.358 Da
  • Monoisotopic mass351.154266 Da
  • ChemSpider ID114450

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

L-Ornithine, N-(4-hydroxybenzoyl)glycyl-N5-(diaminomethylene)- [ACD/Index Name]
N-(4-Hydroxybenzoyl)glycyl-N5-(diaminomethylen)-L-ornithin [German] [ACD/IUPAC Name]
N-(4-Hydroxybenzoyl)glycyl-N5-(diaminomethylene)-L-ornithine [ACD/IUPAC Name]
N-(4-Hydroxybenzoyl)glycyl-N5-(diaminométhylène)-L-ornithine [French] [ACD/IUPAC Name]
(2S)-5-[(DIAMINOMETHYLIDENE)AMINO]-2-{2-[(4-HYDROXYPHENYL)FORMAMIDO]ACETAMIDO}PENTANOIC ACID
106131-91-3 [RN]
4-Hydroxybenzoylglycine-arginine
4-hydroxybenzoylglycylarginine
4-Hydroxy-Bz-gly-L-arg
L-Arginine, N2-(N-(4-hydroxybenzoyl)glycyl)-
More...

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: 1.640
Molar Refractivity: 86.4±0.5 cm3
#H bond acceptors: 10
#H bond donors: 8
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: -0.64
ACD/LogD (pH 5.5): -3.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 180 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 65.1±7.0 dyne/cm
Molar Volume: 239.7±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) =  -1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-016  (Modified Grain method)
    Subcooled liquid VP: 1.35E-013 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):  2.881e+004
       log Kow used: -1.65 (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
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.760E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.65  (KowWin est)
  Log Kaw used:  -25.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.628
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1891
   Biowin2 (Non-Linear Model)     :   0.9930
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7353  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1769  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3453
   Biowin6 (MITI Non-Linear Model):   0.1068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4758
 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):  1.8E-011 Pa (1.35E-013 mm Hg)
  Log Koa (Koawin est  ): 23.628
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E+005 
       Octanol/air (Koa) model:  1.04E+011 
   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 =  98.2254 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.307 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    :  430
      Log Koc:  2.633 

 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: -1.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.508E+023  hours   (3.545E+022 days)
    Half-Life from Model Lake : 9.281E+024  hours   (3.867E+023 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       2.48e-013       2.61         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

Click to predict properties on the Chemicalize site


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