ChemSpider 2D Image | D-Leu-Gly | C8H16N2O3

D-Leu-Gly

  • Molecular FormulaC8H16N2O3
  • Average mass188.224 Da
  • Monoisotopic mass188.116089 Da
  • ChemSpider ID1267712

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

997-05-7 [RN]
D-Leucylglycin [German] [ACD/IUPAC Name]
D-Leucylglycine [ACD/IUPAC Name]
D-Leucylglycine [French] [ACD/IUPAC Name]
D-Leu-Gly
Glycine, D-leucyl- [ACD/Index Name]
MFCD00067198
(2-Amino-4-methyl-pentanoylamino)-acetic acid
[997-05-7] [RN]
2-[[(2R)-2-amino-4-methylpentanoyl]amino]acetic acid
More...

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

ZINC01708206 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 410.4±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 72.7±6.0 kJ/mol
Flash Point: 202.0±24.6 °C
Index of Refraction: 1.489
Molar Refractivity: 47.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.09
ACD/LogD (pH 5.5): -2.68
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: 92 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 165.6±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) =  -0.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.67E-009  (Modified Grain method)
    Subcooled liquid VP: 4.11E-006 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):  4229
       log Kow used: -0.28 (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 :   2.32E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.735E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.28  (KowWin est)
  Log Kaw used:  -12.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.743
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0946
   Biowin2 (Non-Linear Model)     :   0.9917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1180  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2104  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4915
   Biowin6 (MITI Non-Linear Model):   0.3837
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1934
 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):  0.000548 Pa (4.11E-006 mm Hg)
  Log Koa (Koawin est  ): 11.743
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00547 
       Octanol/air (Koa) model:  0.136 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.165 
       Mackay model           :  0.305 
       Octanol/air (Koa) model:  0.916 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.7370 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.389 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.235 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.462E+010  hours   (1.443E+009 days)
    Half-Life from Model Lake : 3.777E+011  hours   (1.574E+010 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       7.96e-007       4.78         1000       
   Water     38.7            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 581 hr

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