ChemSpider 2D Image | (2E)-3-(1-Ethyl-5-methyl-1H-pyrazol-4-yl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]acrylamide | C16H23N5O

(2E)-3-(1-Ethyl-5-methyl-1H-pyrazol-4-yl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]acrylamide

  • Molecular FormulaC16H23N5O
  • Average mass301.387 Da
  • Monoisotopic mass301.190247 Da
  • ChemSpider ID4777233

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(1-Ethyl-5-methyl-1H-pyrazol-4-yl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]acrylamid [German] [ACD/IUPAC Name]
(2E)-3-(1-Ethyl-5-methyl-1H-pyrazol-4-yl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]acrylamide [ACD/IUPAC Name]
(2E)-3-(1-Éthyl-5-méthyl-1H-pyrazol-4-yl)-N-[(1,3,5-triméthyl-1H-pyrazol-4-yl)méthyl]acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, 3-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-, (2E)- [ACD/Index Name]
(2E)-3-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]prop-2-enamide
(E)-3-(1-ethyl-5-methylpyrazol-4-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]prop-2-enamide
515849-72-6 [RN]
WPRFHYXRPIKFRE-BQYQJAHWSA-N

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

AK-968/41926134 [DBID]
ZINC05954443 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 546.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.6±3.0 kJ/mol
    Flash Point: 284.3±30.1 °C
    Index of Refraction: 1.589
    Molar Refractivity: 88.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.16
    ACD/LogD (pH 5.5): 1.62
    ACD/BCF (pH 5.5): 9.94
    ACD/KOC (pH 5.5): 180.00
    ACD/LogD (pH 7.4): 1.62
    ACD/BCF (pH 7.4): 9.96
    ACD/KOC (pH 7.4): 180.41
    Polar Surface Area: 65 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 39.9±7.0 dyne/cm
    Molar Volume: 261.8±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-009  (Modified Grain method)
    Subcooled liquid VP: 9.42E-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):  117.6
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1915.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.215E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -12.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.486
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9782
   Biowin2 (Non-Linear Model)     :   0.9590
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2544  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4127  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0816
   Biowin6 (MITI Non-Linear Model):   0.0209
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2301
 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):  1.26E-005 Pa (9.42E-008 mm Hg)
  Log Koa (Koawin est  ): 14.486
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.239 
       Octanol/air (Koa) model:  75.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.896 
       Mackay model           :  0.95 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.2046 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 110.8646 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.186 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.158 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): 0.923 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2025
      Log Koc:  3.306 

 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 = 1.113 (BCF = 12.97)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.678E+010  hours   (2.366E+009 days)
    Half-Life from Model Lake : 6.195E+011  hours   (2.581E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       2.09e-006       2.18         1000       
   Water     17.7            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  0.112           8.1e+003     0          
     Persistence Time: 1.59e+003 hr

    Click to predict properties on the Chemicalize site


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