ChemSpider 2D Image | [3-(4-Nitrophenyl)-1H-1,2,4-triazol-5-yl]acetic acid | C10H8N4O4

[3-(4-Nitrophenyl)-1H-1,2,4-triazol-5-yl]acetic acid

  • Molecular FormulaC10H8N4O4
  • Average mass248.195 Da
  • Monoisotopic mass248.054550 Da
  • ChemSpider ID18997333

More details:

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

[3-(4-Nitrophenyl)-1H-1,2,4-triazol-5-yl]acetic acid [ACD/IUPAC Name]
[3-(4-Nitrophenyl)-1H-1,2,4-triazol-5-yl]essigsäure [German] [ACD/IUPAC Name]
1H-1,2,4-Triazole-5-acetic acid, 3-(4-nitrophenyl)- [ACD/Index Name]
Acide [3-(4-nitrophényl)-1H-1,2,4-triazol-5-yl]acétique [French] [ACD/IUPAC Name]
[5-(4-Nitro-phenyl)-2H-[1,2,4]triazol-3-yl]-acetic acid
197293-86-0 [RN]
2-(3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl)acetic acid
2-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetic acid
AGN-PC-020P2E
AGN-PC-0O6PFP
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 590.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 92.6±3.0 kJ/mol
    Flash Point: 310.8±32.9 °C
    Index of Refraction: 1.667
    Molar Refractivity: 59.1±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.31
    ACD/LogD (pH 5.5): -0.67
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.41
    ACD/LogD (pH 7.4): -2.25
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 125 Å2
    Polarizability: 23.4±0.5 10-24cm3
    Surface Tension: 85.2±3.0 dyne/cm
    Molar Volume: 158.8±3.0 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) =  0.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-009  (Modified Grain method)
    Subcooled liquid VP: 8.65E-008 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):  1.482e+004
       log Kow used: 0.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14876 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 :   3.80E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.490E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.26  (KowWin est)
  Log Kaw used:  -12.809  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.069
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4517
   Biowin2 (Non-Linear Model)     :   0.1413
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7708  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6983  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0555
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3053
 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):  1.15E-005 Pa (8.65E-008 mm Hg)
  Log Koa (Koawin est  ): 13.069
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.26 
       Octanol/air (Koa) model:  2.88 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.904 
       Mackay model           :  0.954 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7439 E-12 cm3/molecule-sec
      Half-Life =     6.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    73.603 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.929 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  618.4
      Log Koc:  2.791 

 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: 0.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.8E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.427E+011  hours   (1.011E+010 days)
    Half-Life from Model Lake : 2.648E+012  hours   (1.103E+011 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       1.3e-006        147          1000       
   Water     38.1            360          1000       
   Soil      61.9            720          1000       
   Sediment  0.0708          3.24e+003    0          
     Persistence Time: 585 hr

    Click to predict properties on the Chemicalize site


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