Found 463 results

Search term: MF = 'C_{11}H_{9}BrN_{4}O_{3}'
ChemSpider 2D Image | 4-Bromo-1-methyl-N-(2-nitrophenyl)-1H-pyrazole-5-carboxamide | C11H9BrN4O3

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

  • Molecular FormulaC11H9BrN4O3
  • Average mass325.118 Da
  • Monoisotopic mass323.985809 Da
  • ChemSpider ID3406377

More details:

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

1H-Pyrazole-5-carboxamide, 4-bromo-1-methyl-N-(2-nitrophenyl)- [ACD/Index Name]
4-Brom-1-methyl-N-(2-nitrophenyl)-1H-pyrazol-5-carboxamid [German] [ACD/IUPAC Name]
4-Bromo-1-methyl-N-(2-nitrophenyl)-1H-pyrazole-5-carboxamide [ACD/IUPAC Name]
4-Bromo-1-méthyl-N-(2-nitrophényl)-1H-pyrazole-5-carboxamide [French] [ACD/IUPAC Name]
(4-bromo-1-methylpyrazol-5-yl)-N-(2-nitrophenyl)carboxamide
4-Bromo-2-methyl-2H-pyrazole-3-carboxylic acid (2-nitro-phenyl)-amide
4-BROMO-2-METHYL-N-(2-NITROPHENYL)PYRAZOLE-3-CARBOXAMIDE
MFCD03757064

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

Density: 1.7±0.1 g/cm3
Boiling Point: 401.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.2±3.0 kJ/mol
Flash Point: 196.6±27.3 °C
Index of Refraction: 1.696
Molar Refractivity: 72.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.32
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 28.21
ACD/KOC (pH 5.5): 380.02
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 28.19
ACD/KOC (pH 7.4): 379.82
Polar Surface Area: 93 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 64.3±7.0 dyne/cm
Molar Volume: 187.3±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-009  (Modified Grain method)
    Subcooled liquid VP: 1.34E-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):  13.95
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  237.94 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.14E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.888E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -10.600  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.420
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3875
   Biowin2 (Non-Linear Model)     :   0.0430
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1209  (months      )
   Biowin4 (Primary Survey Model) :   3.3222  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1078
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5026
 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):  1.79E-005 Pa (1.34E-007 mm Hg)
  Log Koa (Koawin est  ): 13.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.168 
       Octanol/air (Koa) model:  6.46 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.858 
       Mackay model           :  0.931 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.3465 E-12 cm3/molecule-sec
      Half-Life =     0.479 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.744 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  68.67
      Log Koc:  1.837 

 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 = 1.470 (BCF = 29.5)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.719E+009  hours   (7.164E+007 days)
    Half-Life from Model Lake : 1.876E+010  hours   (7.815E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       3.15e-005       11.5         1000       
   Water     11.7            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.194           1.3e+004     0          
     Persistence Time: 2.59e+003 hr

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