ChemSpider 2D Image | Aminopotentidine | C26H35N7O2

Aminopotentidine

  • Molecular FormulaC26H35N7O2
  • Average mass477.602 Da
  • Monoisotopic mass477.285217 Da
  • ChemSpider ID144159

More details:

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

140873-26-3 [RN]
4-Amino-N-(2-{(E)-[(cyanamino)({3-[3-(1-piperidinylmethyl)phenoxy]propyl}amino)methylen]amino}ethyl)benzamid [German] [ACD/IUPAC Name]
4-Amino-N-(2-{(E)-[(cyanoamino)({3-[3-(1-piperidinylmethyl)phenoxy]propyl}amino)methylene]amino}ethyl)benzamide [ACD/IUPAC Name]
4-Amino-N-(2-{(E)-[(cyanoamino)({3-[3-(1-pipéridinylméthyl)phénoxy]propyl}amino)méthylène]amino}éthyl)benzamide [French] [ACD/IUPAC Name]
4-amino-N-(2-{[(Z)-(cyanoamino)({3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}amino)methylidene]amino}ethyl)benzamide
4-Amino-N-[2-(N''-cyano-N'-{3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}carbamimidamido)ethyl]benzamide
Aminopotentidine
Benzamide, 4-amino-N-[2-[[(cyanoimino)[[3-[3-(1-piperidinylmethyl)phenoxy]propyl]amino]methyl]amino]ethyl]-
Benzamide, 4-amino-N-[2-[[(Z)-(cyanoamino)[[3-[3-(1-piperidinylmethyl)phenoxy]propyl]imino]methyl]amino]ethyl]- [ACD/Index Name]
(Z)-4-amino-N-(2-(3-cyano-2-(3-(3-(piperidin-1-ylmethyl)phenoxy)propyl)guanidino)ethyl)benzamide
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A benzamide obtained by formal condensation of the carboxy group of 4-aminobenzoic acid with the primary amino group of 1-(2-aminoethyl)-2-cyano-3-{3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}guanidine. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73303, CHEBI:73303

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 721
      H2 antagonist Tocris Bioscience 0721, 721
      H2 antagonist (KB values are 220 and 280 nM at human and guinea pig H2 receptors respectively) and precursor for the synthesis of the [125I]-iodo derivative. Tocris Bioscience 0721, 721
      Histamine H2 Receptors Tocris Bioscience 721
      Histamine Receptors Tocris Bioscience 721

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: 1.616
Molar Refractivity: 137.0±0.5 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 2.21
ACD/LogD (pH 5.5): -0.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.79
Polar Surface Area: 128 Å2
Polarizability: 54.3±0.5 10-24cm3
Surface Tension: 50.7±7.0 dyne/cm
Molar Volume: 392.1±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  709.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  310.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.77E-017  (Modified Grain method)
    Subcooled liquid VP: 9.22E-014 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):  2.958
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15970 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.226E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -23.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.187
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4232
   Biowin2 (Non-Linear Model)     :   0.0491
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6416  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0448  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2737
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1473
 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):  1.23E-011 Pa (9.22E-014 mm Hg)
  Log Koa (Koawin est  ): 26.187
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.44E+005 
       Octanol/air (Koa) model:  3.78E+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 = 347.9289 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.134 Min
   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    :  3.332E+005
      Log Koc:  5.523 

 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 = 1.579 (BCF = 37.89)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.824E+021  hours   (3.677E+020 days)
    Half-Life from Model Lake : 9.627E+022  hours   (4.011E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       7.27e-012       0.738        1000       
   Water     7.12            4.32e+003    1000       
   Soil      92.7            8.64e+003    1000       
   Sediment  0.181           3.89e+004    0          
     Persistence Time: 6.37e+003 hr

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