ChemSpider 2D Image | Benzyl phenylalanylphenylalanylglycinate | C27H29N3O4

Benzyl phenylalanylphenylalanylglycinate

  • Molecular FormulaC27H29N3O4
  • Average mass459.537 Da
  • Monoisotopic mass459.215820 Da
  • ChemSpider ID21375820

More details:






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

Benzyl phenylalanylphenylalanylglycinate [ACD/IUPAC Name]
Benzylphenylalanylphenylalanylglycinat [German] [ACD/IUPAC Name]
Glycine, phenylalanylphenylalanyl-, phenylmethyl ester [ACD/Index Name]
Phénylalanylphénylalanylglycinate de benzyle [French] [ACD/IUPAC Name]
152880-85-8 [RN]
BENZYL 2-[2-(2-AMINO-3-PHENYLPROPANAMIDO)-3-PHENYLPROPANAMIDO]ACETATE
phenylalanyl-phenylalanyl-glycine benzyl ester

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

Density: 1.2±0.1 g/cm3
Boiling Point: 731.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.8±3.0 kJ/mol
Flash Point: 396.3±32.9 °C
Index of Refraction: 1.600
Molar Refractivity: 129.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.22
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 8.09
ACD/KOC (pH 5.5): 74.22
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 94.18
ACD/KOC (pH 7.4): 863.74
Polar Surface Area: 111 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 52.7±3.0 dyne/cm
Molar Volume: 379.0±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  694.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-016  (Modified Grain method)
    Subcooled liquid VP: 2.32E-013 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):  1.608
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  237.76 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.693E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -15.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.419
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.7707
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1562  (months      )
   Biowin4 (Primary Survey Model) :   3.7454  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1205
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2841
 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):  3.09E-011 Pa (2.32E-013 mm Hg)
  Log Koa (Koawin est  ): 18.419
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.7E+004 
       Octanol/air (Koa) model:  6.44E+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 =  80.4832 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.595 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    :  1.25E+006
      Log Koc:  6.097 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.013E-001  L/mol-sec
  Kb Half-Life at pH 8:      11.439  days   
  Kb Half-Life at pH 7:     114.388  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.921 (BCF = 83.28)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.364E+013  hours   (2.235E+012 days)
    Half-Life from Model Lake : 5.851E+014  hours   (2.438E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       0.000998        3.19         1000       
   Water     9.46            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.633           1.3e+004     0          
     Persistence Time: 2.78e+003 hr




                    

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