ChemSpider 2D Image | Z-VAL-NH2 | C13H18N2O3

Z-VAL-NH2

  • Molecular FormulaC13H18N2O3
  • Average mass250.294 Da
  • Monoisotopic mass250.131744 Da
  • ChemSpider ID8738018

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

[(2S)-1-Amino-3-méthyl-1-oxo-2-butanyl]carbamate de benzyle [French] [ACD/IUPAC Name]
13139-28-1 [RN]
Benzyl [(2S)-1-amino-3-methyl-1-oxo-2-butanyl]carbamate [ACD/IUPAC Name]
Benzyl-[(2S)-1-amino-3-methyl-1-oxo-2-butanyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(1S)-1-(aminocarbonyl)-2-methylpropyl]-, phenylmethyl ester [ACD/Index Name]
N-Cbz-L-valinamide
Z-VAL-NH2
(S)-Benzyl (1-amino-3-methyl-1-oxobutan-2-yl)carbamate
(S)-BENZYL-(1-AMINO-3-METHYL-1-OXOBUTAN-2-YL)CARBAMATE
[13139-28-1] [RN]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 452.2±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.1±3.0 kJ/mol
Flash Point: 227.3±26.8 °C
Index of Refraction: 1.533
Molar Refractivity: 67.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.64
ACD/LogD (pH 5.5): 1.47
ACD/BCF (pH 5.5): 7.68
ACD/KOC (pH 5.5): 149.69
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 7.67
ACD/KOC (pH 7.4): 149.62
Polar Surface Area: 81 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 218.6±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) =  1.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.65E-007  (Modified Grain method)
    Subcooled liquid VP: 7.67E-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):  3329
       log Kow used: 1.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9324.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.88E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.611E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.00  (KowWin est)
  Log Kaw used:  -8.492  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.492
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0462
   Biowin2 (Non-Linear Model)     :   0.9930
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5671  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8906  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0645
   Biowin6 (MITI Non-Linear Model):   0.0439
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4889
 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):  0.00102 Pa (7.67E-006 mm Hg)
  Log Koa (Koawin est  ): 9.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00293 
       Octanol/air (Koa) model:  0.000762 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0958 
       Mackay model           :  0.19 
       Octanol/air (Koa) model:  0.0575 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.3512 E-12 cm3/molecule-sec
      Half-Life =     0.303 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.631 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.143 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1529
      Log Koc:  3.184 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.505E-004  L/mol-sec
  Kb Half-Life at pH 8:     145.912  years  
  Kb Half-Life at pH 7:    1459.123  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.00 (estimated)

 Volatilization from Water:
    Henry LC:  7.88E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.175E+007  hours   (4.898E+005 days)
    Half-Life from Model Lake : 1.282E+008  hours   (5.343E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.00115         7.26         1000       
   Water     40.7            900          1000       
   Soil      59.3            1.8e+003     1000       
   Sediment  0.0858          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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