ChemSpider 2D Image | (2E)-3-[4-(2-Methyl-2-propanyl)phenyl]-1-[4-(2-pyrimidinyl)-1-piperazinyl]-2-propen-1-one | C21H26N4O

(2E)-3-[4-(2-Methyl-2-propanyl)phenyl]-1-[4-(2-pyrimidinyl)-1-piperazinyl]-2-propen-1-one

  • Molecular FormulaC21H26N4O
  • Average mass350.457 Da
  • Monoisotopic mass350.210663 Da
  • ChemSpider ID1084337

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-[4-(2-Methyl-2-propanyl)phenyl]-1-[4-(2-pyrimidinyl)-1-piperazinyl]-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-[4-(2-Methyl-2-propanyl)phenyl]-1-[4-(2-pyrimidinyl)-1-piperazinyl]-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-[4-(2-Méthyl-2-propanyl)phényl]-1-[4-(2-pyrimidinyl)-1-pipérazinyl]-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 3-[4-(1,1-dimethylethyl)phenyl]-1-[4-(2-pyrimidinyl)-1-piperazinyl]-, (2E)- [ACD/Index Name]
(2E)-3-(4-tert-butylphenyl)-1-[4-(pyrimidin-2-yl)piperazin-1-yl]prop-2-en-1-one
(2E)-3-[4-(tert-butyl)phenyl]-1-(4-pyrimidin-2-ylpiperazinyl)prop-2-en-1-one
2-{4-[3-(4-tert-butylphenyl)acryloyl]-1-piperazinyl}pyrimidine
3-(4-tert-Butyl-phenyl)-1-(4-pyrimidin-2-yl-piperazin-1-yl)-propenone
MFCD03392867

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

MLS000683768 [DBID]
SMR000272379 [DBID]
ZINC01115284 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 563.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.7±3.0 kJ/mol
Flash Point: 294.5±32.9 °C
Index of Refraction: 1.600
Molar Refractivity: 104.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 3.58
ACD/BCF (pH 5.5): 296.11
ACD/KOC (pH 5.5): 1925.82
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 364.63
ACD/KOC (pH 7.4): 2371.44
Polar Surface Area: 49 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 51.5±3.0 dyne/cm
Molar Volume: 306.0±3.0 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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-009  (Modified Grain method)
    Subcooled liquid VP: 9.89E-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):  2.716
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.669 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.30E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.258E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -9.755  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.685
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4017
   Biowin2 (Non-Linear Model)     :   0.0383
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9036  (months      )
   Biowin4 (Primary Survey Model) :   3.1061  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0710
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6747
 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):  1.32E-005 Pa (9.89E-008 mm Hg)
  Log Koa (Koawin est  ): 13.685
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.228 
       Octanol/air (Koa) model:  11.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.892 
       Mackay model           :  0.948 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.3562 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  90.0162 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.469 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.426 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): 0.92 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.526E+004
      Log Koc:  4.184 

 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 = 2.325 (BCF = 211.5)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  4.3E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.549E+008  hours   (1.062E+007 days)
    Half-Life from Model Lake : 2.781E+009  hours   (1.159E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       0.00026         2.64         1000       
   Water     8.6             1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  2.17            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

Click to predict properties on the Chemicalize site


Advertisement