ChemSpider 2D Image | N-{(2S,3R)-3-Amino-2-hydroxy-4-[4-(methylsulfonyl)phenyl]butanoyl}-L-leucine | C17H26N2O6S

N-{(2S,3R)-3-Amino-2-hydroxy-4-[4-(methylsulfonyl)phenyl]butanoyl}-L-leucine

  • Molecular FormulaC17H26N2O6S
  • Average mass386.463 Da
  • Monoisotopic mass386.151154 Da
  • ChemSpider ID115415

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

L-Leucine, N-[(2S,3R)-3-amino-2-hydroxy-4-[4-(methylsulfonyl)phenyl]-1-oxobutyl]- [ACD/Index Name]
N-{(2S,3R)-3-Amino-2-hydroxy-4-[4-(methylsulfonyl)phenyl]butanoyl}-L-leucin [German] [ACD/IUPAC Name]
N-{(2S,3R)-3-Amino-2-hydroxy-4-[4-(methylsulfonyl)phenyl]butanoyl}-L-leucine [ACD/IUPAC Name]
N-{(2S,3R)-3-Amino-2-hydroxy-4-[4-(méthylsulfonyl)phényl]butanoyl}-L-leucine [French] [ACD/IUPAC Name]
(2S)-2-[(2S,3R)-3-AMINO-2-HYDROXY-4-(4-METHANESULFONYLPHENYL)BUTANAMIDO]-4-METHYLPENTANOIC ACID
125483-62-7 [RN]
L-Leucine, N-(3-amino-2-hydroxy-4-(4-(methylsulfonyl)phenyl)-1-oxobutyl)-, (S-(R*,S*))-
N-(3-Amino-2-hydroxy-4-(4-methylsulfonylphenyl)-1-oxobutyl)leucine

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

Z 1796 [DBID]
Z-1796 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 729.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.8±3.0 kJ/mol
Flash Point: 395.0±32.9 °C
Index of Refraction: 1.561
Molar Refractivity: 97.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 0.93
ACD/LogD (pH 5.5): -2.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 155 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 55.4±3.0 dyne/cm
Molar Volume: 299.3±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) =  -1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  639.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  327.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.16E-018  (Modified Grain method)
    Subcooled liquid VP: 8.26E-015 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):  2127
       log Kow used: -1.25 (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 :   5.98E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.555E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.25  (KowWin est)
  Log Kaw used:  -18.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.362
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2136
   Biowin2 (Non-Linear Model)     :   0.9749
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7651  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9854  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1102
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6146
 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):  1.1E-012 Pa (8.26E-015 mm Hg)
  Log Koa (Koawin est  ): 17.362
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.72E+006 
       Octanol/air (Koa) model:  5.65E+004 
   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 = 134.6881 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.953 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  42.95
      Log Koc:  1.633 

 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: -1.25 (estimated)

 Volatilization from Water:
    Henry LC:  5.98E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.925E+017  hours   (8.02E+015 days)
    Half-Life from Model Lake :   2.1E+018  hours   (8.749E+016 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       4.11e-005       1.91         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

Click to predict properties on the Chemicalize site


Advertisement