ChemSpider 2D Image | MFCD00693754 | C26H26N2O5

MFCD00693754

  • Molecular FormulaC26H26N2O5
  • Average mass446.495 Da
  • Monoisotopic mass446.184174 Da
  • ChemSpider ID312623

More details:

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

3-Phenyl-N-(3-phenyl-N-((phenylmethoxy)carbonyl)-D-alanyl)-L-alanine
3-Phenyl-N-(3-phenyl-N-((phenylmethoxy)carbonyl)-L-alanyl)-L-alanine
MFCD00693754
N-[(Benzyloxy)carbonyl]phenylalanylphenylalanin [German] [ACD/IUPAC Name]
N-[(Benzyloxy)carbonyl]phenylalanylphenylalanine [ACD/IUPAC Name]
N-[(Benzyloxy)carbonyl]phénylalanylphénylalanine [French] [ACD/IUPAC Name]
N-benzyloxycarbonyl-phenylalanyl-phenylalanine
Phenylalanine, N-[(phenylmethoxy)carbonyl]phenylalanyl- [ACD/Index Name]
(S)-2-((S)-2-(((Benzyloxy)carbonyl)amino)-3-phenylpropanamido)-3-phenylpropanoic acid
106454-50-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1L1FWK854Z [DBID]
NSC524827 [DBID]
Q3HUG35MZD [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 730.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.9±3.0 kJ/mol
Flash Point: 395.4±32.9 °C
Index of Refraction: 1.607
Molar Refractivity: 123.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.94
ACD/LogD (pH 5.5): 1.56
ACD/BCF (pH 5.5): 2.49
ACD/KOC (pH 5.5): 14.57
ACD/LogD (pH 7.4): 0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 105 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 54.7±3.0 dyne/cm
Molar Volume: 356.3±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  648.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.6E-015  (Modified Grain method)
    Subcooled liquid VP: 3.9E-012 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):  0.5354
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0328 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.145E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -14.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.348
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3910
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3925  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8658  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4971
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9045
 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):  5.2E-010 Pa (3.9E-012 mm Hg)
  Log Koa (Koawin est  ): 18.348
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.77E+003 
       Octanol/air (Koa) model:  5.47E+005 
   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 =  53.2898 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.409 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    :  1.992E+005
      Log Koc:  5.299 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.992E-004  L/mol-sec
  Kb Half-Life at pH 8:      31.412  years  
  Kb Half-Life at pH 7:     314.117  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.819E+012  hours   (4.091E+011 days)
    Half-Life from Model Lake : 1.071E+014  hours   (4.463E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       0.000417        4.82         1000       
   Water     10.9            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  2.95            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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