ChemSpider 2D Image | MFCD00825826 | C27H28N2O5

MFCD00825826

  • Molecular FormulaC27H28N2O5
  • Average mass460.522 Da
  • Monoisotopic mass460.199829 Da
  • ChemSpider ID87902
  • defined stereocentres - 2 of 2 defined stereocentres


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

CARBOBENZYLOXY-L-PHENYLALANYL-L-PHENYLALANINE METHYL ESTER
L-Phenylalanine, N-[(phenylmethoxy)carbonyl]-L-phenylalanyl-, methyl ester [ACD/Index Name]
methyl (2S)-2-[((2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoyl)amino]-3-phenylpropanoate
Methyl N-[(benzyloxy)carbonyl]-L-phenylalanyl-L-phenylalaninate [ACD/IUPAC Name]
Methyl-N-[(benzyloxy)carbonyl]-L-phenylalanyl-L-phenylalaninat [German] [ACD/IUPAC Name]
MFCD00825826
MFCD03940215
N-[(Benzyloxy)carbonyl]-L-phénylalanyl-L-phénylalaninate de méthyle [French] [ACD/IUPAC Name]
4892-10-8 [RN]
L-Phenylalanine, N-(N-((phenylmethoxy)carbonyl)-L-phenylalanyl)-, methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 120038 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 687.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.8±3.0 kJ/mol
Flash Point: 369.7±31.5 °C
Index of Refraction: 1.585
Molar Refractivity: 127.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 5.24
ACD/LogD (pH 5.5): 4.77
ACD/BCF (pH 5.5): 2498.42
ACD/KOC (pH 5.5): 9411.17
ACD/LogD (pH 7.4): 4.77
ACD/BCF (pH 7.4): 2497.41
ACD/KOC (pH 7.4): 9407.39
Polar Surface Area: 94 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 49.4±3.0 dyne/cm
Molar Volume: 381.7±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-013  (Modified Grain method)
    Subcooled liquid VP: 7.95E-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):  0.2121
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.6151 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.04E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.342E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -11.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.212
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4858
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1371  (months      )
   Biowin4 (Primary Survey Model) :   3.6889  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3758
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9990
 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):  1.06E-008 Pa (7.95E-011 mm Hg)
  Log Koa (Koawin est  ): 16.212
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  283 
       Octanol/air (Koa) model:  4E+003 
   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 =  48.6827 E-12 cm3/molecule-sec
      Half-Life =     0.220 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.637 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    :  1.066E+006
      Log Koc:  6.028 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.698E-002  L/mol-sec
  Kb Half-Life at pH 8:     170.754  days   
  Kb Half-Life at pH 7:       4.675  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.708 (BCF = 510.7)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  4.04E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.11E+010  hours   (1.296E+009 days)
    Half-Life from Model Lake : 3.393E+011  hours   (1.414E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       0.00344         5.27         1000       
   Water     7.94            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  6.66            1.3e+004     0          
     Persistence Time: 3e+003 hr




                    

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