ChemSpider 2D Image | N-{(2S)-2-[(N-Acetyl-L-seryl)amino]-2-cyclohexylacetyl}-L-valine | C18H31N3O6

N-{(2S)-2-[(N-Acetyl-L-seryl)amino]-2-cyclohexylacetyl}-L-valine

  • Molecular FormulaC18H31N3O6
  • Average mass385.455 Da
  • Monoisotopic mass385.221283 Da
  • ChemSpider ID9969164

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

L-Valine, N-[(2S)-2-[[(2S)-2-(acetylamino)-3-hydroxy-1-oxopropyl]amino]-2-cyclohexylacetyl]- [ACD/Index Name]
N-{(2S)-2-[(N-Acetyl-L-seryl)amino]-2-cyclohexylacetyl}-L-valin [German] [ACD/IUPAC Name]
N-{(2S)-2-[(N-Acetyl-L-seryl)amino]-2-cyclohexylacetyl}-L-valine [ACD/IUPAC Name]
N-{(2S)-2-[(N-Acétyl-L-séryl)amino]-2-cyclohexylacétyl}-L-valine [French] [ACD/IUPAC Name]
(S)-2-[(S)-2-((S)-2-Acetylamino-3-hydroxy-propionylamino)-2-cyclohexyl-acetylamino]-3-methyl-butyric acid

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

Density: 1.2±0.1 g/cm3
Boiling Point: 765.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.9 mmHg at 25°C
Enthalpy of Vaporization: 127.2±6.0 kJ/mol
Flash Point: 416.9±32.9 °C
Index of Refraction: 1.522
Molar Refractivity: 97.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 1.18
ACD/LogD (pH 5.5): -1.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 145 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 51.1±3.0 dyne/cm
Molar Volume: 318.2±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) =  1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  691.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-019  (Modified Grain method)
    Subcooled liquid VP: 1.78E-016 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):  300.1
       log Kow used: 1.29 (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:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.01E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.417E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (KowWin est)
  Log Kaw used:  -20.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.833
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4259
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7093  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.4229  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2466
   Biowin6 (MITI Non-Linear Model):   0.0651
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9848
 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-014 Pa (1.78E-016 mm Hg)
  Log Koa (Koawin est  ): 21.833
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E+008 
       Octanol/air (Koa) model:  1.67E+009 
   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 =  73.2564 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.752 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    :  123.9
      Log Koc:  2.093 

 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: 1.29 (estimated)

 Volatilization from Water:
    Henry LC:  7.01E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.64E+019  hours   (6.832E+017 days)
    Half-Life from Model Lake : 1.789E+020  hours   (7.454E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       9.78e-006       3.5          1000       
   Water     36.6            900          1000       
   Soil      63.3            1.8e+003     1000       
   Sediment  0.0841          8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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