ChemSpider 2D Image | 2-methyl-2-(1,2,4-triazol-1-yl)propanoic acid | C6H9N3O2

2-methyl-2-(1,2,4-triazol-1-yl)propanoic acid

  • Molecular FormulaC6H9N3O2
  • Average mass155.155 Da
  • Monoisotopic mass155.069473 Da
  • ChemSpider ID2047378

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

1H-1,2,4-Triazole-1-acetic acid, α,α-dimethyl- [ACD/Index Name]
2-methyl-2-(1,2,4-triazol-1-yl)propanoic acid
2-Methyl-2-(1H-1,2,4-triazol-1-yl)propanoic acid [ACD/IUPAC Name]
2-Methyl-2-(1H-1,2,4-triazol-1-yl)propansäure [German] [ACD/IUPAC Name]
303148-48-3 [RN]
Acide 2-méthyl-2-(1H-1,2,4-triazol-1-yl)propanoïque [French] [ACD/IUPAC Name]
[303148-48-3] [RN]
1H-1,2,4-Triazole-1-acetic acid, α,α-dimethyl-
1H-1,2,4-Triazole-1-acetic acid, α,α-dimethyl- (9CI)
2-methyl-2-(1,2,4-triazolyl)propanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00202110 [DBID]
ASN 07682445 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 343.5±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.0±3.0 kJ/mol
    Flash Point: 161.6±28.4 °C
    Index of Refraction: 1.580
    Molar Refractivity: 39.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.53
    ACD/LogD (pH 5.5): -2.71
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.80
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 68 Å2
    Polarizability: 15.7±0.5 10-24cm3
    Surface Tension: 49.9±7.0 dyne/cm
    Molar Volume: 118.9±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) =  -0.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000919  (Modified Grain method)
    Subcooled liquid VP: 0.00434 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):  2.129e+005
       log Kow used: -0.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   4.27E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.813E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.09  (KowWin est)
  Log Kaw used:  -7.758  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.668
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5624
   Biowin2 (Non-Linear Model)     :   0.4318
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0088  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8560  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5166
   Biowin6 (MITI Non-Linear Model):   0.4649
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3386
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.579 Pa (0.00434 mm Hg)
  Log Koa (Koawin est  ): 7.668
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.18E-006 
       Octanol/air (Koa) model:  1.14E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000187 
       Mackay model           :  0.000415 
       Octanol/air (Koa) model:  0.000913 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9546 E-12 cm3/molecule-sec
      Half-Life =    11.205 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000301 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.03
      Log Koc:  1.557 

 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: -0.09 (estimated)

 Volatilization from Water:
    Henry LC:  4.27E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.708E+006  hours   (7.116E+004 days)
    Half-Life from Model Lake : 1.863E+007  hours   (7.763E+005 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       0.01            269          1000       
   Water     38.6            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 581 hr

    Click to predict properties on the Chemicalize site


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