ChemSpider 2D Image | N-(4-Chloro-2,5-dimethoxyphenyl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide | C15H14Cl2F3N3O3

N-(4-Chloro-2,5-dimethoxyphenyl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide

  • Molecular FormulaC15H14Cl2F3N3O3
  • Average mass412.191 Da
  • Monoisotopic mass411.036438 Da
  • ChemSpider ID948425

More details:






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

1H-Pyrazole-1-acetamide, 4-chloro-N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-3-(trifluoromethyl)- [ACD/Index Name]
N-(4-Chlor-2,5-dimethoxyphenyl)-2-[4-chlor-5-methyl-3-(trifluormethyl)-1H-pyrazol-1-yl]acetamid [German] [ACD/IUPAC Name]
N-(4-Chloro-2,5-dimethoxyphenyl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide [ACD/IUPAC Name]
N-(4-Chloro-2,5-diméthoxyphényl)-2-[4-chloro-5-méthyl-3-(trifluorométhyl)-1H-pyrazol-1-yl]acétamide [French] [ACD/IUPAC Name]
351987-56-9 [RN]
5815-53-2 [RN]
AC1LLP4S
AGN-PC-0K0PI1
AKOS000556383
MolPort-001-487-525
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01058413 [DBID]
BIM-0034379.P001 [DBID]
CBMicro_034534 [DBID]
ZINC00848503 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.5±0.1 g/cm3
    Boiling Point: 516.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.9±3.0 kJ/mol
    Flash Point: 266.2±30.1 °C
    Index of Refraction: 1.555
    Molar Refractivity: 89.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.96
    ACD/LogD (pH 5.5): 4.35
    ACD/BCF (pH 5.5): 1198.33
    ACD/KOC (pH 5.5): 5562.16
    ACD/LogD (pH 7.4): 4.35
    ACD/BCF (pH 7.4): 1198.18
    ACD/KOC (pH 7.4): 5561.44
    Polar Surface Area: 65 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 38.7±7.0 dyne/cm
    Molar Volume: 277.6±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) =  3.89
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  485.94  (Adapted Stein & Brown method)
        Melting Pt (deg C):  206.03  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.52E-010  (Modified Grain method)
        Subcooled liquid VP: 6.21E-008 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):  1.223
           log Kow used: 3.89 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.7799 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.22E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.335E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.89  (KowWin est)
      Log Kaw used:  -11.302  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.192
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1947
       Biowin2 (Non-Linear Model)     :   0.0083
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.1168  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.9391  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1756
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.8761
     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):  8.28E-006 Pa (6.21E-008 mm Hg)
      Log Koa (Koawin est  ): 15.192
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.362 
           Octanol/air (Koa) model:  382 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.929 
           Mackay model           :  0.967 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  73.0801 E-12 cm3/molecule-sec
          Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.756 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1607
          Log Koc:  3.206 
    
     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 = 2.296 (BCF = 197.7)
           log Kow used: 3.89 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.22E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 9.743E+009  hours   (4.06E+008 days)
        Half-Life from Model Lake : 1.063E+011  hours   (4.429E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:              25.31  percent
        Total biodegradation:        0.28  percent
        Total sludge adsorption:    25.02  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       4.23e-006       3.51         1000       
       Water     4.17            4.32e+003    1000       
       Soil      94.5            8.64e+003    1000       
       Sediment  1.33            3.89e+004    0          
         Persistence Time: 8.02e+003 hr
    
    
    
    
                        

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