ChemSpider 2D Image | MFCD00020191 | C23H28N2O6

MFCD00020191

  • Molecular FormulaC23H28N2O6
  • Average mass428.478 Da
  • Monoisotopic mass428.194733 Da
  • ChemSpider ID227824

More details:

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

15149-72-1 [RN]
methyl 2-[(2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoate
Methyl N-[(benzyloxy)carbonyl]valyltyrosinate [ACD/IUPAC Name]
MethylN-[(benzyloxy)carbonyl]valyltyrosinat [German] [ACD/IUPAC Name]
MFCD00020191
MFCD00468814
N-[(Benzyloxy)carbonyl]valyltyrosinate de méthyle [French] [ACD/IUPAC Name]
Tyrosine, N-[(phenylmethoxy)carbonyl]valyl-, methyl ester [ACD/Index Name]
Z-Val-Tyr methyl ester
1166023-74-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C7127_SIGMA [DBID]
NSC89592 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 654.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 99.9±3.0 kJ/mol
    Flash Point: 349.7±31.5 °C
    Index of Refraction: 1.563
    Molar Refractivity: 114.5±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 3.52
    ACD/LogD (pH 5.5): 3.38
    ACD/BCF (pH 5.5): 220.14
    ACD/KOC (pH 5.5): 1653.86
    ACD/LogD (pH 7.4): 3.38
    ACD/BCF (pH 7.4): 219.03
    ACD/KOC (pH 7.4): 1645.56
    Polar Surface Area: 114 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 48.6±3.0 dyne/cm
    Molar Volume: 352.8±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-013  (Modified Grain method)
    Subcooled liquid VP: 5.38E-011 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):  15.89
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  625.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.17E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.267E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -14.426  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3060
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2951  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8336  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2597
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9853
 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):  7.17E-009 Pa (5.38E-011 mm Hg)
  Log Koa (Koawin est  ): 17.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  418 
       Octanol/air (Koa) model:  9.25E+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 =  83.9937 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.528 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.249E+005
      Log Koc:  5.097 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.643E-002  L/mol-sec
  Kb Half-Life at pH 8:     172.771  days   
  Kb Half-Life at pH 7:       4.730  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.723 (BCF = 52.86)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  9.17E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.322E+013  hours   (5.507E+011 days)
    Half-Life from Model Lake : 1.442E+014  hours   (6.007E+012 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       1.86e-005       3.06         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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