ChemSpider 2D Image | Z-VAL-GLY-OET | C17H24N2O5

Z-VAL-GLY-OET

  • Molecular FormulaC17H24N2O5
  • Average mass336.383 Da
  • Monoisotopic mass336.168518 Da
  • ChemSpider ID5378749

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2766-17-8 [RN]
Ethyl N-[(benzyloxy)carbonyl]-L-valylglycinate [ACD/IUPAC Name]
EthylN-[(benzyloxy)carbonyl]-L-valylglycinat [German] [ACD/IUPAC Name]
Glycine, N-[(phenylmethoxy)carbonyl]-L-valyl-, ethyl ester [ACD/Index Name]
N-[(Benzyloxy)carbonyl]-L-valylglycinate d'éthyle [French] [ACD/IUPAC Name]
Z-VAL-GLY-OET
(S)-Ethyl 2-(2-(((benzyloxy)carbonyl)amino)-3-methylbutanamido)acetate
DS-3271
ETHYL 2-[(2S)-2-{[(BENZYLOXY)CARBONYL]AMINO}-3-METHYLBUTANAMIDO]ACETATE
MFCD00056285
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02516183 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 516.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.8±3.0 kJ/mol
    Flash Point: 266.1±27.3 °C
    Index of Refraction: 1.513
    Molar Refractivity: 88.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 2.64
    ACD/LogD (pH 5.5): 2.23
    ACD/BCF (pH 5.5): 29.38
    ACD/KOC (pH 5.5): 391.24
    ACD/LogD (pH 7.4): 2.23
    ACD/BCF (pH 7.4): 29.37
    ACD/KOC (pH 7.4): 391.07
    Polar Surface Area: 94 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 42.1±3.0 dyne/cm
    Molar Volume: 293.3±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-008  (Modified Grain method)
    Subcooled liquid VP: 3.99E-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):  148.6
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2808.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.217E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -9.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.341
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1794
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5171  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9953  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1224
   Biowin6 (MITI Non-Linear Model):   0.0961
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3447
 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):  5.32E-005 Pa (3.99E-007 mm Hg)
  Log Koa (Koawin est  ): 11.341
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0564 
       Octanol/air (Koa) model:  0.0538 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.671 
       Mackay model           :  0.819 
       Octanol/air (Koa) model:  0.812 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.7000 E-12 cm3/molecule-sec
      Half-Life =     0.256 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.078 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.745 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2042
      Log Koc:  3.310 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.096E-001  L/mol-sec
  Kb Half-Life at pH 8:      38.280  days   
  Kb Half-Life at pH 7:       1.048  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.834 (BCF = 6.831)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.852E+007  hours   (4.105E+006 days)
    Half-Life from Model Lake : 1.075E+009  hours   (4.478E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       0.000385        6.16         1000       
   Water     23.2            900          1000       
   Soil      76.7            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 1.41e+003 hr

    Click to predict properties on the Chemicalize site


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