ChemSpider 2D Image | N~5~-(Diaminomethylene)-N~2~-(diphenylacetyl)-N-[(1R)-1-(4-hydroxyphenyl)ethyl]-D-ornithinamide | C28H33N5O3

N5-(Diaminomethylene)-N2-(diphenylacetyl)-N-[(1R)-1-(4-hydroxyphenyl)ethyl]-D-ornithinamide

  • Molecular FormulaC28H33N5O3
  • Average mass487.593 Da
  • Monoisotopic mass487.258331 Da
  • ChemSpider ID4470926
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

Benzeneacetamide, N-[(1R)-4-[(diaminomethylene)amino]-1-[[[(1R)-1-(4-hydroxyphenyl)ethyl]amino]carbonyl]butyl]-α-phenyl- [ACD/Index Name]
N5-(Diaminomethylen)-N2-(diphenylacetyl)-N-[(1R)-1-(4-hydroxyphenyl)ethyl]-D-ornithinamid [German] [ACD/IUPAC Name]
N5-(Diaminométhylène)-N2-(2,2-diphénylacétyl)-N-[(1R)-1-(4-hydroxyphényl)éthyl]-D-ornithinamide [French] [ACD/IUPAC Name]
N5-(Diaminomethylene)-N2-(diphenylacetyl)-N-[(1R)-1-(4-hydroxyphenyl)ethyl]-D-ornithinamide [ACD/IUPAC Name]
221697-09-2 [RN]
H 409-22
MFCD04112988
y1 receptor antagonist 1

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.621
    Molar Refractivity: 139.3±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 7
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 2.76
    ACD/LogD (pH 5.5): 0.16
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.58
    ACD/LogD (pH 7.4): 0.16
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.57
    Polar Surface Area: 143 Å2
    Polarizability: 55.2±0.5 10-24cm3
    Surface Tension: 50.3±7.0 dyne/cm
    Molar Volume: 395.9±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) =  2.95
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  752.33  (Adapted Stein & Brown method)
        Melting Pt (deg C):  330.47  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.03E-020  (Modified Grain method)
        Subcooled liquid VP: 2.31E-016 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):  9.93
           log Kow used: 2.95 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  7603.7 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Phenols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.07E-026  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.188E-021 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.95  (KowWin est)
      Log Kaw used:  -23.901  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  26.851
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.3624
       Biowin2 (Non-Linear Model)     :   0.9986
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0388  (months      )
       Biowin4 (Primary Survey Model) :   3.5360  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2275
       Biowin6 (MITI Non-Linear Model):   0.0028
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.3343
     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):  3.08E-014 Pa (2.31E-016 mm Hg)
      Log Koa (Koawin est  ): 26.851
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  9.74E+007 
           Octanol/air (Koa) model:  1.74E+014 
       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 = 126.4531 E-12 cm3/molecule-sec
          Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.015 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    :  5.338E+007
          Log Koc:  7.727 
    
     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 = 1.570 (BCF = 37.13)
           log Kow used: 2.95 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.07E-026 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.211E+022  hours   (1.755E+021 days)
        Half-Life from Model Lake : 4.594E+023  hours   (1.914E+022 days)
    
     Removal In Wastewater Treatment:
        Total removal:               5.29  percent
        Total biodegradation:        0.12  percent
        Total sludge adsorption:     5.17  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       1.68e-009       2.03         1000       
       Water     11              1.44e+003    1000       
       Soil      88.8            2.88e+003    1000       
       Sediment  0.244           1.3e+004     0          
         Persistence Time: 2.66e+003 hr
    
    
    
    
                        

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