ChemSpider 2D Image | 4-(4-methylphenyl)-4-oxo-2-(1,2,4-triazol-1-yl)butanoic acid | C13H13N3O3

4-(4-methylphenyl)-4-oxo-2-(1,2,4-triazol-1-yl)butanoic acid

  • Molecular FormulaC13H13N3O3
  • Average mass259.261 Da
  • Monoisotopic mass259.095703 Da
  • ChemSpider ID4987484

More details:

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

1H-1,2,4-Triazole-1-acetic acid, α-[2-(4-methylphenyl)-2-oxoethyl]- [ACD/Index Name]
4-(4-methylphenyl)-4-oxo-2-(1,2,4-triazol-1-yl)butanoic acid
4-(4-Methylphenyl)-4-oxo-2-(1H-1,2,4-triazol-1-yl)butanoic acid [ACD/IUPAC Name]
4-(4-Methylphenyl)-4-oxo-2-(1H-1,2,4-triazol-1-yl)butansäure [German] [ACD/IUPAC Name]
878625-20-8 [RN]
Acide 4-(4-méthylphényl)-4-oxo-2-(1H-1,2,4-triazol-1-yl)butanoïque [French] [ACD/IUPAC Name]
4-oxo-4-(p-tolyl)-2-(1H-1,2,4-triazol-1-yl)butanoic acid
4-OXO-4-PARA-TOLYL-2-[1,2,4]TRIAZOL-1-YL-BUTYRIC ACID
4-Oxo-4-p-tolyl-2-[1,2,4]triazol-1-yl-butyric acid
MFCD03900328 [MDL number]

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

ASN 06653248 [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: 533.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.2±3.0 kJ/mol
Flash Point: 276.5±32.9 °C
Index of Refraction: 1.630
Molar Refractivity: 69.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.39
ACD/LogD (pH 5.5): -1.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 85 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 53.3±7.0 dyne/cm
Molar Volume: 196.1±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) =  0.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.35E-008  (Modified Grain method)
    Subcooled liquid VP: 3.25E-006 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):  9881
       log Kow used: 0.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87440 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 :   4.73E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.228E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.85  (KowWin est)
  Log Kaw used:  -11.714  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.564
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7583
   Biowin2 (Non-Linear Model)     :   0.5236
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8935  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7685  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3292
   Biowin6 (MITI Non-Linear Model):   0.1634
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4532
 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):  0.000433 Pa (3.25E-006 mm Hg)
  Log Koa (Koawin est  ): 12.564
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00692 
       Octanol/air (Koa) model:  0.899 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.2 
       Mackay model           :  0.356 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.9324 E-12 cm3/molecule-sec
      Half-Life =     0.896 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.757 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.278 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  281.9
      Log Koc:  2.450 

 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: 0.85 (estimated)

 Volatilization from Water:
    Henry LC:  4.73E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.993E+010  hours   (8.305E+008 days)
    Half-Life from Model Lake : 2.174E+011  hours   (9.06E+009 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       1.42e-006       21.5         1000       
   Water     35.7            360          1000       
   Soil      64.2            720          1000       
   Sediment  0.0697          3.24e+003    0          
     Persistence Time: 602 hr

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