ChemSpider 2D Image | 1-[(2-chloro-4-nitro-phenoxy)methyl]-N-(4-methyl-2-pyridyl)pyrazole-3-carboxamide | C17H14ClN5O4

1-[(2-chloro-4-nitro-phenoxy)methyl]-N-(4-methyl-2-pyridyl)pyrazole-3-carboxamide

  • Molecular FormulaC17H14ClN5O4
  • Average mass387.777 Da
  • Monoisotopic mass387.073425 Da
  • ChemSpider ID12531326

More details:

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

1-[(2-Chlor-4-nitrophenoxy)methyl]-N-(4-methyl-2-pyridinyl)-1H-pyrazol-3-carboxamid [German] [ACD/IUPAC Name]
1-[(2-Chloro-4-nitrophénoxy)méthyl]-N-(4-méthyl-2-pyridinyl)-1H-pyrazole-3-carboxamide [French] [ACD/IUPAC Name]
1H-Pyrazole-3-carboxamide, 1-[(2-chloro-4-nitrophenoxy)methyl]-N-(4-methyl-2-pyridinyl)- [ACD/Index Name]
{1-[(2-chloro-4-nitrophenoxy)methyl]pyrazol-3-yl}-N-(4-methyl(2-pyridyl))carboxamide
1-(2-Chloro-4-nitro-phenoxymethyl)-1H-pyrazole-3-carboxylic acid (4-methyl-pyridin-2-yl)-amide
1-(2-CHLORO-4-NITROPHENOXYMETHYL)-N-(4-METHYLPYRIDIN-2-YL)PYRAZOLE-3-CARBOXAMIDE
1-[(2-chloro-4-nitrophenoxy)methyl]-N-(4-methyl-2-pyridinyl)-1H-pyrazole-3-carboxamide [ACD/IUPAC Name]
1-[(2-chloro-4-nitrophenoxy)methyl]-N-(4-methylpyridin-2-yl)-1H-pyrazole-3-carboxamide

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

Density: 1.5±0.1 g/cm3
Boiling Point: 541.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.9±3.0 kJ/mol
Flash Point: 281.0±30.1 °C
Index of Refraction: 1.673
Molar Refractivity: 98.7±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.63
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 43.87
ACD/KOC (pH 5.5): 520.86
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 44.01
ACD/KOC (pH 7.4): 522.43
Polar Surface Area: 115 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 59.7±7.0 dyne/cm
Molar Volume: 263.1±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-012  (Modified Grain method)
    Subcooled liquid VP: 3.53E-010 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):  0.4427
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  107.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.26E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.579E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -16.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.005
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3176
   Biowin2 (Non-Linear Model)     :   0.0414
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5647  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2098  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1780
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6383
 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):  4.71E-008 Pa (3.53E-010 mm Hg)
  Log Koa (Koawin est  ): 21.005
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  63.7 
       Octanol/air (Koa) model:  2.48E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.5863 E-12 cm3/molecule-sec
      Half-Life =     0.235 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.816 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1887
      Log Koc:  3.276 

 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 = 2.479 (BCF = 301)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  3.26E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.537E+015  hours   (1.474E+014 days)
    Half-Life from Model Lake : 3.858E+016  hours   (1.608E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       2.26e-009       5.63         1000       
   Water     3.93            4.32e+003    1000       
   Soil      93.7            8.64e+003    1000       
   Sediment  2.37            3.89e+004    0          
     Persistence Time: 8.22e+003 hr

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