ChemSpider 2D Image | (2Z)-4-(2-{[2-(beta-Alanylamino)-1-(3,4,5-trihydroxyphenyl)ethyl]amino}phenyl)-2-iminobutanoic acid | C21H26N4O6

(2Z)-4-(2-{[2-(β-Alanylamino)-1-(3,4,5-trihydroxyphenyl)ethyl]amino}phenyl)-2-iminobutanoic acid

  • Molecular FormulaC21H26N4O6
  • Average mass430.454 Da
  • Monoisotopic mass430.185242 Da
  • ChemSpider ID168568
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z)-4-(2-{[2-(β-Alanylamino)-1-(3,4,5-trihydroxyphenyl)ethyl]amino}phenyl)-2-iminobutanoic acid [ACD/IUPAC Name]
(2Z)-4-(2-{[2-(β-Alanylamino)-1-(3,4,5-trihydroxyphenyl)ethyl]amino}phenyl)-2-iminobutansäure [German] [ACD/IUPAC Name]
Acide (2Z)-4-(2-{[2-(β-alanylamino)-1-(3,4,5-trihydroxyphényl)éthyl]amino}phényl)-2-iminobutanoïque [French] [ACD/IUPAC Name]
Benzenebutanoic acid, 2-[[2-[(3-amino-1-oxopropyl)amino]-1-(3,4,5-trihydroxyphenyl)ethyl]amino]-α-imino-, (αZ)- [ACD/Index Name]
68335-21-7 [RN]
Benzenebutanoic acid, α-amino-2-((2-((3-amino-1-oxopropyl)amino)-1-(3,4-dihydroxyphenyl)ethyl)amino)-γ-oxo-, stereoisomer
Papiliochrome II

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.649
Molar Refractivity: 109.3±0.5 cm3
#H bond acceptors: 10
#H bond donors: 9
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: -1.89
ACD/LogD (pH 5.5): -4.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 189 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 62.4±7.0 dyne/cm
Molar Volume: 300.0±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) =  -1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  726.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  318.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.66E-020  (Modified Grain method)
    Subcooled liquid VP: 7.42E-017 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):  9725
       log Kow used: -1.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0002e+005 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 :   1.99E-034  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.132E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.66  (KowWin est)
  Log Kaw used:  -32.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  30.430
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1476
   Biowin2 (Non-Linear Model)     :   0.9391
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5421  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8031  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0109
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0393
 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):  9.89E-015 Pa (7.42E-017 mm Hg)
  Log Koa (Koawin est  ): 30.430
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.03E+008 
       Octanol/air (Koa) model:  6.61E+017 
   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 = 291.6415 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.406 Min
   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    :  5.489E+004
      Log Koc:  4.740 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-034 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.104E+030  hours   (2.543E+029 days)
    Half-Life from Model Lake : 6.659E+031  hours   (2.775E+030 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       8.56e-017       0.88         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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