ChemSpider 2D Image | (2E)-N-(3,4-Dichlorobenzyl)-3-(1-ethyl-1H-pyrazol-4-yl)acrylamide | C15H15Cl2N3O

(2E)-N-(3,4-Dichlorobenzyl)-3-(1-ethyl-1H-pyrazol-4-yl)acrylamide

  • Molecular FormulaC15H15Cl2N3O
  • Average mass324.205 Da
  • Monoisotopic mass323.059204 Da
  • ChemSpider ID1038647

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-(3,4-Dichlorbenzyl)-3-(1-ethyl-1H-pyrazol-4-yl)acrylamid [German] [ACD/IUPAC Name]
(2E)-N-(3,4-Dichlorobenzyl)-3-(1-ethyl-1H-pyrazol-4-yl)acrylamide [ACD/IUPAC Name]
(2E)-N-(3,4-Dichlorobenzyl)-3-(1-éthyl-1H-pyrazol-4-yl)acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, N-[(3,4-dichlorophenyl)methyl]-3-(1-ethyl-1H-pyrazol-4-yl)-, (2E)- [ACD/Index Name]
(2E)-N-(3,4-dichlorobenzyl)-3-(1-ethyl-1H-pyrazol-4-yl)prop-2-enamide
(E)-N-[(3,4-dichlorophenyl)methyl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide
1005676-73-2 [RN]
N-(3,4-Dichlorobenzyl)-3-(1-ethyl-1H-pyrazol-4-yl)acrylamide [ACD/IUPAC Name]
N-(3,4-Dichloro-benzyl)-3-(1-ethyl-1H-pyrazol-4-yl)-acrylamide
TWLYZWMCQZGWOM-GQCTYLIASA-N

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 554.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.5±3.0 kJ/mol
    Flash Point: 289.1±30.1 °C
    Index of Refraction: 1.602
    Molar Refractivity: 86.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.89
    ACD/LogD (pH 5.5): 2.96
    ACD/BCF (pH 5.5): 104.38
    ACD/KOC (pH 5.5): 969.47
    ACD/LogD (pH 7.4): 2.96
    ACD/BCF (pH 7.4): 104.39
    ACD/KOC (pH 7.4): 969.52
    Polar Surface Area: 47 Å2
    Polarizability: 34.3±0.5 10-24cm3
    Surface Tension: 45.0±7.0 dyne/cm
    Molar Volume: 252.3±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-009  (Modified Grain method)
    Subcooled liquid VP: 1.27E-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):  11.29
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.461 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.99E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.764E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -10.690  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.080
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4385
   Biowin2 (Non-Linear Model)     :   0.0505
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0153  (months      )
   Biowin4 (Primary Survey Model) :   3.2547  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0658
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2215
 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):  1.69E-005 Pa (1.27E-007 mm Hg)
  Log Koa (Koawin est  ): 14.080
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.177 
       Octanol/air (Koa) model:  29.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.865 
       Mackay model           :  0.934 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.0114 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  67.6714 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.974 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.897 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.899 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.209E+004
      Log Koc:  4.083 

 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 = 1.909 (BCF = 81.12)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.113E+009  hours   (8.803E+007 days)
    Half-Life from Model Lake : 2.305E+010  hours   (9.603E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       2.5e-005        3.43         1000       
   Water     9.42            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.615           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement