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ChemSpider 2D Image | 3-(4-Amino-5-phenyl-4H-1,2,4-triazol-3-yl)-2-methylpropanoic acid | C12H14N4O2

3-(4-Amino-5-phenyl-4H-1,2,4-triazol-3-yl)-2-methylpropanoic acid

  • Molecular FormulaC12H14N4O2
  • Average mass246.265 Da
  • Monoisotopic mass246.111679 Da
  • ChemSpider ID2045727

More details:

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

3-(4-Amino-5-phenyl-4H-1,2,4-triazol-3-yl)-2-methylpropanoic acid [ACD/IUPAC Name]
3-(4-Amino-5-phenyl-4H-1,2,4-triazol-3-yl)-2-methylpropansäure [German] [ACD/IUPAC Name]
4H-1,2,4-Triazole-3-propanoic acid, 4-amino-α-methyl-5-phenyl- [ACD/Index Name]
Acide 3-(4-amino-5-phényl-4H-1,2,4-triazol-3-yl)-2-méthylpropanoïque [French] [ACD/IUPAC Name]
860609-14-9 [RN]
MFCD04124016 [MDL number]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 526.3±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.3±3.0 kJ/mol
    Flash Point: 272.1±30.7 °C
    Index of Refraction: 1.660
    Molar Refractivity: 66.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.47
    ACD/LogD (pH 5.5): -0.19
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.47
    ACD/LogD (pH 7.4): -1.98
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 94 Å2
    Polarizability: 26.3±0.5 10-24cm3
    Surface Tension: 56.8±7.0 dyne/cm
    Molar Volume: 179.5±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) =  0.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-008  (Modified Grain method)
    Subcooled liquid VP: 9.13E-007 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):  1.288e+004
       log Kow used: 0.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  97678 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.007E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.80  (KowWin est)
  Log Kaw used:  -13.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.825
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8858
   Biowin2 (Non-Linear Model)     :   0.9263
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9667  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8144  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0958
   Biowin6 (MITI Non-Linear Model):   0.0451
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3967
 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):  0.000122 Pa (9.13E-007 mm Hg)
  Log Koa (Koawin est  ): 13.825
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0246 
       Octanol/air (Koa) model:  16.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.471 
       Mackay model           :  0.663 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.1131 E-12 cm3/molecule-sec
      Half-Life =     1.504 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.044 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.567 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2760
      Log Koc:  3.441 

 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: 0.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.977E+011  hours   (1.657E+010 days)
    Half-Life from Model Lake : 4.339E+012  hours   (1.808E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.16e-007       36.1         1000       
   Water     36              360          1000       
   Soil      63.9            720          1000       
   Sediment  0.0698          3.24e+003    0          
     Persistence Time: 599 hr

    Click to predict properties on the Chemicalize site


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