ChemSpider 2D Image | (2E)-1-[4-(2-Isopropyl-6-methyl-4-pyrimidinyl)-1-piperazinyl]-3-[1-phenyl-3-(3-pyridinyl)-1H-pyrazol-4-yl]-2-propen-1-one | C29H31N7O

(2E)-1-[4-(2-Isopropyl-6-methyl-4-pyrimidinyl)-1-piperazinyl]-3-[1-phenyl-3-(3-pyridinyl)-1H-pyrazol-4-yl]-2-propen-1-one

  • Molecular FormulaC29H31N7O
  • Average mass493.603 Da
  • Monoisotopic mass493.259003 Da
  • ChemSpider ID11051435

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-[4-(2-Isopropyl-6-methyl-4-pyrimidinyl)-1-piperazinyl]-3-[1-phenyl-3-(3-pyridinyl)-1H-pyrazol-4-yl]-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-[4-(2-Isopropyl-6-methyl-4-pyrimidinyl)-1-piperazinyl]-3-[1-phenyl-3-(3-pyridinyl)-1H-pyrazol-4-yl]-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-[4-(2-Isopropyl-6-méthyl-4-pyrimidinyl)-1-pipérazinyl]-3-[1-phényl-3-(3-pyridinyl)-1H-pyrazol-4-yl]-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 1-[4-[6-methyl-2-(1-methylethyl)-4-pyrimidinyl]-1-piperazinyl]-3-[1-phenyl-3-(3-pyridinyl)-1H-pyrazol-4-yl]-, (2E)- [ACD/Index Name]
(2E)-1-[4-(2-ISOPROPYL-6-METHYLPYRIMIDIN-4-YL)PIPERAZIN-1-YL]-3-[1-PHENYL-3-(PYRIDIN-3-YL)PYRAZOL-4-YL]PROP-2-EN-1-ONE
(2E)-1-{4-[6-METHYL-2-(PROPAN-2-YL)PYRIMIDIN-4-YL]PIPERAZIN-1-YL}-3-[1-PHENYL-3-(PYRIDIN-3-YL)-1H-PYRAZOL-4-YL]PROP-2-EN-1-ONE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 744.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 108.6±3.0 kJ/mol
Flash Point: 404.2±32.9 °C
Index of Refraction: 1.657
Molar Refractivity: 147.8±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.75
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.35
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 19.50
ACD/KOC (pH 7.4): 143.51
Polar Surface Area: 80 Å2
Polarizability: 58.6±0.5 10-24cm3
Surface Tension: 49.1±7.0 dyne/cm
Molar Volume: 402.1±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  673.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.74E-016  (Modified Grain method)
    Subcooled liquid VP: 8.52E-013 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):  0.7014
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.9189 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.093E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -22.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.557
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6003
   Biowin2 (Non-Linear Model)     :   0.0982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4575  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9021  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5339
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2365
 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):  1.14E-010 Pa (8.52E-013 mm Hg)
  Log Koa (Koawin est  ): 26.557
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.64E+004 
       Octanol/air (Koa) model:  8.85E+013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.2183 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 205.8783 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.632 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.623 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.464E+006
      Log Koc:  6.166 

 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 = 2.050 (BCF = 112.2)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.162E+021  hours   (2.151E+020 days)
    Half-Life from Model Lake : 5.631E+022  hours   (2.346E+021 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       1.02e-012       1.2          1000       
   Water     4.66            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.616           3.89e+004    0          
     Persistence Time: 7.68e+003 hr

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