ChemSpider 2D Image | Glycyl-DL-norleucine | C8H16N2O3

Glycyl-DL-norleucine

  • Molecular FormulaC8H16N2O3
  • Average mass188.224 Da
  • Monoisotopic mass188.116089 Da
  • ChemSpider ID1267699
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-2-[(2-Ammonioacétyl)amino]hexanoate [French] [ACD/IUPAC Name]
(2S)-2-[(Ammonioacetyl)amino]hexanoat [German] [ACD/IUPAC Name]
(2S)-2-[(Ammonioacetyl)amino]hexanoate [ACD/IUPAC Name]
Ethanaminium, 2-[[(1S)-1-carboxypentyl]amino]-2-oxo-, inner salt [ACD/Index Name]
Glycyl-DL-norleucine
(2S)-2-(2-AMINOACETAMIDO)HEXANOIC ACID
(2S)-2-[(2-aminoacetyl)amino]hexanoic acid
(2S)-2-[(2-azaniumylacetyl)amino]hexanoate
(S)-2-(2-aminoacetamido)hexanoic acid
1504-41-2 [RN]
More...

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

ZINC01707738 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point: 419.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 73.8±6.0 kJ/mol
Flash Point: 207.2±24.6 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.09
ACD/LogD (pH 5.5): -2.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 97 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.06E-011  (Modified Grain method)
    Subcooled liquid VP: 8.93E-009 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):  3.571e+005
       log Kow used: -2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0014e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.923E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.54  (KowWin est)
  Log Kaw used:  -19.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.516
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0487
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3897  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4348  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5951
   Biowin6 (MITI Non-Linear Model):   0.7263
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4419
 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):  1.19E-006 Pa (8.93E-009 mm Hg)
  Log Koa (Koawin est  ): 16.516
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.52 
       Octanol/air (Koa) model:  8.05E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.0144 E-12 cm3/molecule-sec
      Half-Life =     0.445 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.345 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.56
      Log Koc:  1.063 

 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: -2.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.746E+017  hours   (1.561E+016 days)
    Half-Life from Model Lake : 4.087E+018  hours   (1.703E+017 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       1.11e-011       10.7         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr




                    

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