ChemSpider 2D Image | N-[(2R)-2-Amino-2-phenylacetyl]-L-leucine | C14H20N2O3

N-[(2R)-2-Amino-2-phenylacetyl]-L-leucine

  • Molecular FormulaC14H20N2O3
  • Average mass264.320 Da
  • Monoisotopic mass264.147400 Da
  • ChemSpider ID2339962
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

L-Leucine, N-[(2R)-2-amino-2-phenylacetyl]- [ACD/Index Name]
N-[(2R)-2-Amino-2-phenylacetyl]-L-leucin [German] [ACD/IUPAC Name]
N-[(2R)-2-Amino-2-phenylacetyl]-L-leucine [ACD/IUPAC Name]
N-[(2R)-2-Amino-2-phénylacétyl]-L-leucine [French] [ACD/IUPAC Name]
(2S)-2-[(2R)-2-AMINO-2-PHENYLACETAMIDO]-4-METHYLPENTANOIC ACID
(2S)-2-[[(2R)-2-azaniumyl-2-phenylacetyl]amino]-4-methylpentanoate
110207-44-8 [RN]
aminophenylacetylleucine
APAL
H-D-PHG-LEU-OH
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02560986 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 501.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±3.0 kJ/mol
Flash Point: 257.0±30.1 °C
Index of Refraction: 1.549
Molar Refractivity: 72.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.67
ACD/LogD (pH 5.5): -1.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 92 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 227.0±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.63E-011  (Modified Grain method)
    Subcooled liquid VP: 4.99E-008 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):  311.5
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3264e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Benzyl Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.053E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -13.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.224
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1865
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9719  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1055  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2471
   Biowin6 (MITI Non-Linear Model):   0.0965
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0585
 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):  6.65E-006 Pa (4.99E-008 mm Hg)
  Log Koa (Koawin est  ): 15.224
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.451 
       Octanol/air (Koa) model:  411 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.942 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.6488 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.266 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  356.6
      Log Koc:  2.552 

 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: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.063E+011  hours   (2.11E+010 days)
    Half-Life from Model Lake : 5.524E+012  hours   (2.301E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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-006       4.53         1000       
   Water     21.6            360          1000       
   Soil      78.3            720          1000       
   Sediment  0.0867          3.24e+003    0          
     Persistence Time: 721 hr




                    

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