ChemSpider 2D Image | 3-[(4-Chlorophenoxy)methyl]-N-[(1-methyl-1H-pyrazol-5-yl)methyl]benzamide | C19H18ClN3O2

3-[(4-Chlorophenoxy)methyl]-N-[(1-methyl-1H-pyrazol-5-yl)methyl]benzamide

  • Molecular FormulaC19H18ClN3O2
  • Average mass355.818 Da
  • Monoisotopic mass355.108765 Da
  • ChemSpider ID3549110

More details:

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

3-[(4-Chlorophenoxy)methyl]-N-[(1-methyl-1H-pyrazol-5-yl)methyl]benzamide [ACD/IUPAC Name]
3-[(4-Chlorophénoxy)méthyl]-N-[(1-méthyl-1H-pyrazol-5-yl)méthyl]benzamide [French] [ACD/IUPAC Name]
3-[(4-Chlorphenoxy)methyl]-N-[(1-methyl-1H-pyrazol-5-yl)methyl]benzamid [German] [ACD/IUPAC Name]
Benzamide, 3-[(4-chlorophenoxy)methyl]-N-[(1-methyl-1H-pyrazol-5-yl)methyl]- [ACD/Index Name]
{3-[(4-chlorophenoxy)methyl]phenyl}-N-[(1-methylpyrazol-5-yl)methyl]carboxamide
3-(4-Chloro-phenoxymethyl)-N-(2-methyl-2H-pyrazol-3-ylmethyl)-benzamide
3-(4-CHLOROPHENOXYMETHYL)-N-[(2-METHYLPYRAZOL-3-YL)METHYL]BENZAMIDE
3-[(4-chlorophenoxy)methyl]-N-[(2-methylpyrazol-3-yl)methyl]benzamide
512814-62-9 [RN]
AC1N8KJU
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 572.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.8±3.0 kJ/mol
    Flash Point: 299.8±30.1 °C
    Index of Refraction: 1.612
    Molar Refractivity: 99.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.15
    ACD/LogD (pH 5.5): 3.57
    ACD/BCF (pH 5.5): 306.25
    ACD/KOC (pH 5.5): 2094.59
    ACD/LogD (pH 7.4): 3.57
    ACD/BCF (pH 7.4): 306.34
    ACD/KOC (pH 7.4): 2095.20
    Polar Surface Area: 56 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 46.1±7.0 dyne/cm
    Molar Volume: 285.3±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.9E-011  (Modified Grain method)
    Subcooled liquid VP: 6.62E-009 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):  2.381
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8247 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.635E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -12.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.041
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7378
   Biowin2 (Non-Linear Model)     :   0.7068
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0939  (months      )
   Biowin4 (Primary Survey Model) :   3.4516  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0472
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0046
 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):  8.83E-007 Pa (6.62E-009 mm Hg)
  Log Koa (Koawin est  ): 16.041
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.4 
       Octanol/air (Koa) model:  2.7E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.0614 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.135 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.356E+004
      Log Koc:  4.132 

 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 = 2.348 (BCF = 222.6)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.441E+010  hours   (2.267E+009 days)
    Half-Life from Model Lake : 5.935E+011  hours   (2.473E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       1.89e-005       2.27         1000       
   Water     8.54            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.32            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

    Click to predict properties on the Chemicalize site


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