ChemSpider 2D Image | 4-[(5-Amino-1-phenyl-1H-1,2,4-triazol-3-yl)amino]-4-oxobutanoic acid | C12H13N5O3

4-[(5-Amino-1-phenyl-1H-1,2,4-triazol-3-yl)amino]-4-oxobutanoic acid

  • Molecular FormulaC12H13N5O3
  • Average mass275.263 Da
  • Monoisotopic mass275.101837 Da
  • ChemSpider ID702367

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

4-[(5-Amino-1-phenyl-1H-1,2,4-triazol-3-yl)amino]-4-oxobutanoic acid [ACD/IUPAC Name]
4-[(5-Amino-1-phenyl-1H-1,2,4-triazol-3-yl)amino]-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-[(5-amino-1-phényl-1H-1,2,4-triazol-3-yl)amino]-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-[(5-amino-1-phenyl-1H-1,2,4-triazol-3-yl)amino]-4-oxo- [ACD/Index Name]
3-[(5-amino-1-phenyl-1,2,4-triazol-3-yl)carbamoyl]propanoic acid
3-[(5-amino-1-phenyl-1H-1,2,4-triazol-3-yl)carbamoyl]propanoic acid
384376-68-5 [RN]
4-[(5-amino-1-phenyl-1,2,4-triazol-3-yl)amino]-4-oxobutanoic acid
4-{[(3E)-5-amino-1-phenyl-1,2-dihydro-3H-1,2,4-triazol-3-ylidene]amino}-4-oxobutanoic acid
N-(5-Amino-1-phenyl-1,2-dihydro-[1,2,4]triazol-3-ylidene)-succinamic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 04238039 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.698
    Molar Refractivity: 70.3±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.56
    ACD/LogD (pH 5.5): -0.70
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.47
    ACD/LogD (pH 7.4): -2.48
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 123 Å2
    Polarizability: 27.9±0.5 10-24cm3
    Surface Tension: 69.0±7.0 dyne/cm
    Molar Volume: 182.4±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) =  0.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-011  (Modified Grain method)
    Subcooled liquid VP: 3.47E-009 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):  747.1
       log Kow used: 0.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8665e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.076E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.06  (KowWin est)
  Log Kaw used:  -21.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.102
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7937
   Biowin2 (Non-Linear Model)     :   0.9110
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7883  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9381  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1832
   Biowin6 (MITI Non-Linear Model):   0.0404
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0298
 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):  4.63E-007 Pa (3.47E-009 mm Hg)
  Log Koa (Koawin est  ): 21.102
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.48 
       Octanol/air (Koa) model:  3.1E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.6009 E-12 cm3/molecule-sec
      Half-Life =     1.407 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.886 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  232.5
      Log Koc:  2.366 

 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: 0.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.376E+019  hours   (1.823E+018 days)
    Half-Life from Model Lake : 4.773E+020  hours   (1.989E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.02e-013       33.8         1000       
   Water     38.4            360          1000       
   Soil      61.5            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 583 hr

    Click to predict properties on the Chemicalize site


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