ChemSpider 2D Image | 2-Chloro-N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]benzamide | C14H15Cl2N3O

2-Chloro-N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]benzamide

  • Molecular FormulaC14H15Cl2N3O
  • Average mass312.194 Da
  • Monoisotopic mass311.059204 Da
  • ChemSpider ID13085902

More details:

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

2-Chlor-N-[2-(4-chlor-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]benzamid [German] [ACD/IUPAC Name]
2-Chloro-N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]benzamide [ACD/IUPAC Name]
2-Chloro-N-[2-(4-chloro-3,5-diméthyl-1H-pyrazol-1-yl)éthyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-chloro-N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]- [ACD/Index Name]
2-chloro-N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]benzamide
957502-55-5 [RN]
AGN-PC-00Q6Y1
AP-124/43383507
DOZZJFIBPBQOHJ-UHFFFAOYSA-N
MCULE-5203860268
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 482.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.7±3.0 kJ/mol
    Flash Point: 245.6±28.7 °C
    Index of Refraction: 1.611
    Molar Refractivity: 81.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.16
    ACD/LogD (pH 5.5): 3.67
    ACD/BCF (pH 5.5): 364.59
    ACD/KOC (pH 5.5): 2373.23
    ACD/LogD (pH 7.4): 3.67
    ACD/BCF (pH 7.4): 364.60
    ACD/KOC (pH 7.4): 2373.29
    Polar Surface Area: 47 Å2
    Polarizability: 32.4±0.5 10-24cm3
    Surface Tension: 44.3±7.0 dyne/cm
    Molar Volume: 235.4±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.2E-009  (Modified Grain method)
    Subcooled liquid VP: 3.03E-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):  5.345
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.253 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.62E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.996E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -9.724  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.574
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5536
   Biowin2 (Non-Linear Model)     :   0.1666
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8921  (months      )
   Biowin4 (Primary Survey Model) :   3.1350  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1369
   Biowin6 (MITI Non-Linear Model):   0.0165
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6096
 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):  4.04E-005 Pa (3.03E-007 mm Hg)
  Log Koa (Koawin est  ): 13.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0743 
       Octanol/air (Koa) model:  9.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.728 
       Mackay model           :  0.856 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.8814 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.626 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.792 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2438
      Log Koc:  3.387 

 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 = 2.266 (BCF = 184.6)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  4.62E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.239E+008  hours   (9.33E+006 days)
    Half-Life from Model Lake : 2.443E+009  hours   (1.018E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.45  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       0.000103        5.25         1000       
   Water     8.68            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.8             1.3e+004     0          
     Persistence Time: 2.89e+003 hr

    Click to predict properties on the Chemicalize site


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