Found 3767 results

Search term: MF = 'C_{12}H_{12}N_{4}O_{4}'
ChemSpider 2D Image | Ethyl 5-methyl-1-(4-nitrophenyl)-1H-1,2,4-triazole-3-carboxylate | C12H12N4O4

Ethyl 5-methyl-1-(4-nitrophenyl)-1H-1,2,4-triazole-3-carboxylate

  • Molecular FormulaC12H12N4O4
  • Average mass276.248 Da
  • Monoisotopic mass276.085846 Da
  • ChemSpider ID1227766

More details:

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

15966-46-8 [RN]
1H-1,2,4-Triazole-3-carboxylic acid, 5-methyl-1-(4-nitrophenyl)-, ethyl ester [ACD/Index Name]
5-Méthyl-1-(4-nitrophényl)-1H-1,2,4-triazole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-methyl-1-(4-nitrophenyl)-1H-1,2,4-triazole-3-carboxylate [ACD/IUPAC Name]
Ethyl-5-methyl-1-(4-nitrophenyl)-1H-1,2,4-triazol-3-carboxylat [German] [ACD/IUPAC Name]
MFCD00173062 [MDL number]

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

ZINC01401295 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 475.2±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.9±3.0 kJ/mol
    Flash Point: 241.2±29.3 °C
    Index of Refraction: 1.635
    Molar Refractivity: 70.3±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.16
    ACD/LogD (pH 5.5): 2.25
    ACD/BCF (pH 5.5): 30.34
    ACD/KOC (pH 5.5): 400.34
    ACD/LogD (pH 7.4): 2.25
    ACD/BCF (pH 7.4): 30.34
    ACD/KOC (pH 7.4): 400.35
    Polar Surface Area: 103 Å2
    Polarizability: 27.9±0.5 10-24cm3
    Surface Tension: 55.8±7.0 dyne/cm
    Molar Volume: 196.4±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-007  (Modified Grain method)
    Subcooled liquid VP: 5.45E-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):  245.3
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1248.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.608E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -11.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.762
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5398
   Biowin2 (Non-Linear Model)     :   0.7745
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4845  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5012  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1706
   Biowin6 (MITI Non-Linear Model):   0.0152
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0132
 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):  0.000727 Pa (5.45E-006 mm Hg)
  Log Koa (Koawin est  ): 12.762
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00413 
       Octanol/air (Koa) model:  1.42 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.13 
       Mackay model           :  0.248 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.3210 E-12 cm3/molecule-sec
      Half-Life =     4.608 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    55.300 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.189 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5584
      Log Koc:  3.747 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.604 (BCF = 4.019)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.701E+009  hours   (1.959E+008 days)
    Half-Life from Model Lake : 5.128E+010  hours   (2.137E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       2.65e-006       111          1000       
   Water     29.1            900          1000       
   Soil      70.8            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.27e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement