Found 2538 results

Search term: MF = 'C_{14}H_{15}BrN_{4}O_{2}'
ChemSpider 2D Image | N-{2-[(4-Bromo-2-methylphenyl)amino]-2-oxoethyl}-1-methyl-1H-pyrazole-4-carboxamide | C14H15BrN4O2

N-{2-[(4-Bromo-2-methylphenyl)amino]-2-oxoethyl}-1-methyl-1H-pyrazole-4-carboxamide

  • Molecular FormulaC14H15BrN4O2
  • Average mass351.198 Da
  • Monoisotopic mass350.037842 Da
  • ChemSpider ID7789753

More details:

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

1H-Pyrazole-4-carboxamide, N-[2-[(4-bromo-2-methylphenyl)amino]-2-oxoethyl]-1-methyl- [ACD/Index Name]
N-{2-[(4-Brom-2-methylphenyl)amino]-2-oxoethyl}-1-methyl-1H-pyrazol-4-carboxamid [German] [ACD/IUPAC Name]
N-{2-[(4-Bromo-2-methylphenyl)amino]-2-oxoethyl}-1-methyl-1H-pyrazole-4-carboxamide [ACD/IUPAC Name]
N-{2-[(4-Bromo-2-méthylphényl)amino]-2-oxoéthyl}-1-méthyl-1H-pyrazole-4-carboxamide [French] [ACD/IUPAC Name]
N-(4-BROMO-2-METHYLPHENYL)-2-[(1-METHYL-1H-PYRAZOL-4-YL)FORMAMIDO]ACETAMIDE
N-(4-BROMO-2-METHYLPHENYL)-2-[(1-METHYLPYRAZOL-4-YL)FORMAMIDO]ACETAMIDE

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

ZINC08394540 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 616.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.4±3.0 kJ/mol
Flash Point: 326.5±31.5 °C
Index of Refraction: 1.646
Molar Refractivity: 84.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.90
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 10.77
ACD/KOC (pH 5.5): 190.71
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 10.77
ACD/KOC (pH 7.4): 190.71
Polar Surface Area: 76 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 51.1±7.0 dyne/cm
Molar Volume: 231.3±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) =  0.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.94E-012  (Modified Grain method)
    Subcooled liquid VP: 1.64E-009 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):  926.1
       log Kow used: 0.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4327.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.28E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.461E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.96  (KowWin est)
  Log Kaw used:  -11.470  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.430
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9450
   Biowin2 (Non-Linear Model)     :   0.9092
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1038  (months      )
   Biowin4 (Primary Survey Model) :   3.5299  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2197
   Biowin6 (MITI Non-Linear Model):   0.0482
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2022
 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):  2.19E-007 Pa (1.64E-009 mm Hg)
  Log Koa (Koawin est  ): 12.430
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.7 
       Octanol/air (Koa) model:  0.661 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.8239 E-12 cm3/molecule-sec
      Half-Life =     0.233 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.801 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  109.1
      Log Koc:  2.038 

 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: 0.96 (estimated)

 Volatilization from Water:
    Henry LC:  8.28E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.325E+010  hours   (5.521E+008 days)
    Half-Life from Model Lake : 1.446E+011  hours   (6.023E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.000744        5.6          1000       
   Water     43.7            1.44e+003    1000       
   Soil      56.2            2.88e+003    1000       
   Sediment  0.0928          1.3e+004     0          
     Persistence Time: 1.28e+003 hr

Click to predict properties on the Chemicalize site


Advertisement