ChemSpider 2D Image | beta-Phenyl-D-phenylalanyl-N-(4-carbamimidoylbenzyl)-L-prolinamide | C28H31N5O2

β-Phenyl-D-phenylalanyl-N-(4-carbamimidoylbenzyl)-L-prolinamide

  • Molecular FormulaC28H31N5O2
  • Average mass469.578 Da
  • Monoisotopic mass469.247772 Da
  • ChemSpider ID8291592

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

L-Prolinamide, β-phenyl-D-phenylalanyl-N-[[4-[(Z)-aminoiminomethyl]phenyl]methyl]- [ACD/Index Name]
β-Phenyl-D-phenylalanyl-N-(4-carbamimidoylbenzyl)-L-prolinamid [German] [ACD/IUPAC Name]
β-Phenyl-D-phenylalanyl-N-(4-carbamimidoylbenzyl)-L-prolinamide [ACD/IUPAC Name]
β-Phényl-D-phénylalanyl-N-(4-carbamimidoylbenzyl)-L-prolinamide [French] [ACD/IUPAC Name]
2N-(4-Benzamidinemethyl)-1-[2-Amino-3,3-diphenyl-(2R)-propanoyl]-(2S)-tetrahydro-1H-2-pyrrolecarboxamide;TFA
33U

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.657
Molar Refractivity: 135.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 2.62
ACD/LogD (pH 5.5): -0.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.96
Polar Surface Area: 125 Å2
Polarizability: 53.9±0.5 10-24cm3
Surface Tension: 54.5±7.0 dyne/cm
Molar Volume: 369.2±7.0 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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  708.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  309.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.41E-017  (Modified Grain method)
    Subcooled liquid VP: 1E-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):  68.64
       log Kow used: 1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  274.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.770E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -19.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.474
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4090
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0466  (months      )
   Biowin4 (Primary Survey Model) :   3.5656  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3278
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5972
 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):  1.33E-011 Pa (1E-013 mm Hg)
  Log Koa (Koawin est  ): 20.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E+005 
       Octanol/air (Koa) model:  7.31E+007 
   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 = 117.0858 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.096 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    :  2.476E+007
      Log Koc:  7.394 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.393 (BCF = 2.473)
       log Kow used: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.874E+017  hours   (2.447E+016 days)
    Half-Life from Model Lake : 6.408E+018  hours   (2.67E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       4.35e-007       2.19         1000       
   Water     36.3            1.44e+003    1000       
   Soil      63.6            2.88e+003    1000       
   Sediment  0.0894          1.3e+004     0          
     Persistence Time: 1.45e+003 hr

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