ChemSpider 2D Image | N-(4-Hydroxybenzoyl)glycyl-L-lysine | C15H21N3O5

N-(4-Hydroxybenzoyl)glycyl-L-lysine

  • Molecular FormulaC15H21N3O5
  • Average mass323.344 Da
  • Monoisotopic mass323.148132 Da
  • ChemSpider ID114451

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

L-Lysine, N-(4-hydroxybenzoyl)glycyl- [ACD/Index Name]
N-(4-Hydroxybenzoyl)glycyl-L-lysin [German] [ACD/IUPAC Name]
N-(4-Hydroxybenzoyl)glycyl-L-lysine [ACD/IUPAC Name]
N-(4-Hydroxybenzoyl)glycyl-L-lysine [French] [ACD/IUPAC Name]
(2S)-6-AMINO-2-{2-[(4-HYDROXYPHENYL)FORMAMIDO]ACETAMIDO}HEXANOIC ACID
106131-92-4 [RN]
4-Hydroxybenzoylglycine-lysine
4-hydroxybenzoylglycyllysine
4-Hydroxy-Bz-gly-L-lys
L-Lysine, N2-(N-(4-hydroxybenzoyl)glycyl)-
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 699.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.6±3.0 kJ/mol
Flash Point: 377.0±31.5 °C
Index of Refraction: 1.582
Molar Refractivity: 82.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: -0.39
ACD/LogD (pH 5.5): -3.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 142 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 61.4±3.0 dyne/cm
Molar Volume: 248.4±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) =  -0.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  328.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-016  (Modified Grain method)
    Subcooled liquid VP: 2.76E-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):  6749
       log Kow used: -0.71 (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 :   2.53E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.430E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.71  (KowWin est)
  Log Kaw used:  -19.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.275
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3562
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8216  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2606  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5114
   Biowin6 (MITI Non-Linear Model):   0.2367
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2725
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.68E-011 Pa (2.76E-013 mm Hg)
  Log Koa (Koawin est  ): 19.275
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.15E+004 
       Octanol/air (Koa) model:  4.62E+006 
   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 =  88.1736 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.456 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    :  200.7
      Log Koc:  2.303 

 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: -0.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.161E+018  hours   (1.734E+017 days)
    Half-Life from Model Lake :  4.54E+019  hours   (1.892E+018 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       5.26e-008       2.91         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr

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