ChemSpider 2D Image | BIBP-3226 | C27H31N5O3

BIBP-3226

  • Molecular FormulaC27H31N5O3
  • Average mass473.567 Da
  • Monoisotopic mass473.242676 Da
  • ChemSpider ID4470561

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

159013-54-4 [RN]
benzeneacetamide, N-[(1R)-4-[(aminoiminomethyl)amino]-1-[[[(4-hydroxyphenyl)methyl]amino]carbonyl]butyl]-α-phenyl-
Benzeneacetamide, N-[(1R)-4-[(diaminomethylene)amino]-1-[[[(4-hydroxyphenyl)methyl]amino]carbonyl]butyl]-α-phenyl- [ACD/Index Name]
BIBP 3226
BIBP3226
BIBP-3226 [Wiki]
MFCD00938562
N2-(diphenylacetyl)-N-(4-hydroxybenzyl)-D-argininamide
N5-(Diaminomethylen)-N2-(diphenylacetyl)-N-(4-hydroxybenzyl)-D-ornithinamid [German] [ACD/IUPAC Name]
N5-(Diaminométhylène)-N2-(2,2-diphénylacétyl)-N-(4-hydroxybenzyl)-D-ornithinamide [French] [ACD/IUPAC Name]
More...

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

B174_SIGMA [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 2707
      Mixed non-peptide neuropeptide Y Y1 (NPY Y1) and neuropeptide FF (NPFF) receptor antagonist (Ki values are 1.1, 79, 108, > 1000, > 1000 and >1000 for rNPY Y1, hNPFF2, rNPFF, rNPY Y2, rNPY Y4 and rNPY Y5 respectively). Produces an anxiogenic-like effect in rats following i.c.v. administration. Tocris Bioscience 2707
      Mixed NPY Y1 and NPFF receptor antagonist Tocris Bioscience 2707
      NPY Receptors Tocris Bioscience 2707
      Peptide Receptors Tocris Bioscience 2707

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.627
Molar Refractivity: 134.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 7
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 2.41
ACD/LogD (pH 5.5): -0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.72
ACD/LogD (pH 7.4): -0.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.72
Polar Surface Area: 143 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 52.1±7.0 dyne/cm
Molar Volume: 380.7±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  747.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  328.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-019  (Modified Grain method)
    Subcooled liquid VP: 3.15E-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):  27.74
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15175 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 :   2.31E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.628E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -24.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3690
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0698  (months      )
   Biowin4 (Primary Survey Model) :   3.5563  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2321
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2952
 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):  4.2E-014 Pa (3.15E-016 mm Hg)
  Log Koa (Koawin est  ): 26.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.14E+007 
       Octanol/air (Koa) model:  8.81E+013 
   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 = 122.6593 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.046 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    :  3.229E+007
      Log Koc:  7.509 

 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 = 1.248 (BCF = 17.71)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.516E+022  hours   (2.298E+021 days)
    Half-Life from Model Lake : 6.017E+023  hours   (2.507E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       1.01e-009       2.09         1000       
   Water     14.3            1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  0.13            1.3e+004     0          
     Persistence Time: 2.39e+003 hr

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