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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