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Search term: MF = 'C_{12}H_{12}N_{4}O_{4}'
ChemSpider 2D Image | N-(2-Methoxy-5-nitrophenyl)-1-methyl-1H-pyrazole-5-carboxamide | C12H12N4O4

N-(2-Methoxy-5-nitrophenyl)-1-methyl-1H-pyrazole-5-carboxamide

  • Molecular FormulaC12H12N4O4
  • Average mass276.248 Da
  • Monoisotopic mass276.085846 Da
  • ChemSpider ID646670

More details:

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

1H-Pyrazole-5-carboxamide, N-(2-methoxy-5-nitrophenyl)-1-methyl- [ACD/Index Name]
N-(2-Methoxy-5-nitrophenyl)-1-methyl-1H-pyrazol-5-carboxamid [German] [ACD/IUPAC Name]
N-(2-Methoxy-5-nitrophenyl)-1-methyl-1H-pyrazole-5-carboxamide [ACD/IUPAC Name]
N-(2-Méthoxy-5-nitrophényl)-1-méthyl-1H-pyrazole-5-carboxamide [French] [ACD/IUPAC Name]
2-Methyl-2H-pyrazole-3-carboxylic acid (2-methoxy-5-nitro-phenyl)-amide
312308-84-2 [RN]
AC1LEPIQ
AGN-PC-0JVQ5G
AKOS000666803
MolPort-001-889-481
More...

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

AG-690/34450002 [DBID]
BAS 00239021 [DBID]
ZINC00175971 [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: 386.9±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.6±3.0 kJ/mol
    Flash Point: 187.8±26.5 °C
    Index of Refraction: 1.635
    Molar Refractivity: 70.3±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.82
    ACD/LogD (pH 5.5): 1.48
    ACD/BCF (pH 5.5): 7.91
    ACD/KOC (pH 5.5): 152.95
    ACD/LogD (pH 7.4): 1.48
    ACD/BCF (pH 7.4): 7.91
    ACD/KOC (pH 7.4): 152.95
    Polar Surface Area: 102 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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.16E-009  (Modified Grain method)
    Subcooled liquid VP: 2.01E-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):  132
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  560.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.17E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.702E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -12.768  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.778
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6530
   Biowin2 (Non-Linear Model)     :   0.8201
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3068  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6233  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0665
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4041
 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):  2.68E-005 Pa (2.01E-007 mm Hg)
  Log Koa (Koawin est  ): 14.778
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.112 
       Octanol/air (Koa) model:  147 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.802 
       Mackay model           :  0.9 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.1888 E-12 cm3/molecule-sec
      Half-Life =     0.304 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.648 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.851 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  29.56
      Log Koc:  1.471 

 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 = 0.847 (BCF = 7.027)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  4.17E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.334E+011  hours   (9.723E+009 days)
    Half-Life from Model Lake : 2.546E+012  hours   (1.061E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       2.69e-007       7.3          1000       
   Water     22.9            900          1000       
   Soil      77.1            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 1.43e+003 hr

    Click to predict properties on the Chemicalize site


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