ChemSpider 2D Image | 4-Bromo-N-(2,4-dichlorobenzyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide | C13H12BrCl2N3O

4-Bromo-N-(2,4-dichlorobenzyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide

  • Molecular FormulaC13H12BrCl2N3O
  • Average mass377.064 Da
  • Monoisotopic mass374.954071 Da
  • ChemSpider ID12593395

More details:

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

1H-Pyrazole-5-carboxamide, 4-bromo-N-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl- [ACD/Index Name]
4-Brom-N-(2,4-dichlorbenzyl)-1,3-dimethyl-1H-pyrazol-5-carboxamid [German] [ACD/IUPAC Name]
4-Bromo-N-(2,4-dichlorobenzyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide [ACD/IUPAC Name]
4-Bromo-N-(2,4-dichlorobenzyl)-1,3-diméthyl-1H-pyrazole-5-carboxamide [French] [ACD/IUPAC Name]
4-bromo-N-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide

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

Density: 1.6±0.1 g/cm3
Boiling Point: 489.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.6±3.0 kJ/mol
Flash Point: 249.8±28.7 °C
Index of Refraction: 1.651
Molar Refractivity: 84.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 494.91
ACD/KOC (pH 5.5): 2953.54
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 494.90
ACD/KOC (pH 7.4): 2953.53
Polar Surface Area: 47 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 48.6±7.0 dyne/cm
Molar Volume: 231.9±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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-009  (Modified Grain method)
    Subcooled liquid VP: 1.01E-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):  0.2806
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.827 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.405E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -10.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.135
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3577
   Biowin2 (Non-Linear Model)     :   0.0083
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6876  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9564  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0931
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2813
 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):  1.35E-005 Pa (1.01E-007 mm Hg)
  Log Koa (Koawin est  ): 15.135
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.223 
       Octanol/air (Koa) model:  335 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.889 
       Mackay model           :  0.947 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.7769 E-12 cm3/molecule-sec
      Half-Life =     0.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.744 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.918 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2141
      Log Koc:  3.331 

 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 = 3.068 (BCF = 1170)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.179E+008  hours   (3.408E+007 days)
    Half-Life from Model Lake : 8.923E+009  hours   (3.718E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              73.92  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.26  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       2.62e-005       5.49         1000       
   Water     3.08            4.32e+003    1000       
   Soil      85.2            8.64e+003    1000       
   Sediment  11.7            3.89e+004    0          
     Persistence Time: 9.21e+003 hr

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