ChemSpider 2D Image | (2S)-2-({[2-(4-Methoxyphenyl)ethyl]carbamoyl}amino)-4-methylpentanoate | C16H23N2O4

(2S)-2-({[2-(4-Methoxyphenyl)ethyl]carbamoyl}amino)-4-methylpentanoate

  • Molecular FormulaC16H23N2O4
  • Average mass307.365 Da
  • Monoisotopic mass307.166321 Da
  • ChemSpider ID1390496

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-({[2-(4-Methoxyphenyl)ethyl]carbamoyl}amino)-4-methylpentanoate [ACD/IUPAC Name]
(2S)-2-({[2-(4-Méthoxyphényl)éthyl]carbamoyl}amino)-4-méthylpentanoate [French] [ACD/IUPAC Name]
L-Leucine, N-[[[2-(4-methoxyphenyl)ethyl]amino]carbonyl]-, ion(1-) [ACD/Index Name]

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

ZINC02106421 [DBID]

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

Density:
Boiling Point: 546.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.9±3.0 kJ/mol
Flash Point: 284.5±27.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.40
ACD/LogD (pH 7.4): -1.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 90 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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.72E-009  (Modified Grain method)
    Subcooled liquid VP: 1.78E-007 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):  22.51
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  538.42 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.14E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.903E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -12.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.827
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8600
   Biowin2 (Non-Linear Model)     :   0.8907
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7493  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7970  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1470
   Biowin6 (MITI Non-Linear Model):   0.0549
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1789
 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):  2.37E-005 Pa (1.78E-007 mm Hg)
  Log Koa (Koawin est  ): 15.827
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.126 
       Octanol/air (Koa) model:  1.65E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.82 
       Mackay model           :  0.91 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.8787 E-12 cm3/molecule-sec
      Half-Life =     0.228 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.738 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.865 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  396.2
      Log Koc:  2.598 

 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: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  5.14E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     2E+011  hours   (8.335E+009 days)
    Half-Life from Model Lake : 2.182E+012  hours   (9.092E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       2.92e-007       5.48         1000       
   Water     12.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.395           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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