ChemSpider 2D Image | 2-({4-[(2E)-3-Phenyl-2-propen-1-yl]-1-piperazinyl}methyl)-4(1H)-quinazolinone | C22H24N4O

2-({4-[(2E)-3-Phenyl-2-propen-1-yl]-1-piperazinyl}methyl)-4(1H)-quinazolinone

  • Molecular FormulaC22H24N4O
  • Average mass360.452 Da
  • Monoisotopic mass360.195007 Da
  • ChemSpider ID1098605

  • Double-bond stereo - Double-bond stereo

More details:

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

2-({4-[(2E)-3-Phenyl-2-propen-1-yl]-1-piperazinyl}methyl)-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
2-({4-[(2E)-3-Phenyl-2-propen-1-yl]-1-piperazinyl}methyl)-4(1H)-quinazolinone [ACD/IUPAC Name]
2-({4-[(2E)-3-Phényl-2-propén-1-yl]-1-pipérazinyl}méthyl)-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
4(3H)-Quinazolinone, 2-[[4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl]methyl]- [ACD/Index Name]
1164475-56-2 [RN]
2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)quinazolin-4(3H)-one
2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1H-quinazolin-4-one
2-[4-(3-Phenyl-allyl)-piperazin-1-ylmethyl]-3H-quinazolin-4-one
2-{[4-(3-phenyl-2-propen-1-yl)-1-piperazinyl]methyl}-4(3H)-quinazolinone
4(3H)-quinazolinone, 2-[[4-[(2E)-3-phenyl-2-propenyl]-1-piperazinyl]methyl]-

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

MLS000063437 [DBID]
SMR000072863 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.642
    Molar Refractivity: 108.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.59
    ACD/LogD (pH 5.5): 0.67
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 10.60
    ACD/LogD (pH 7.4): 2.08
    ACD/BCF (pH 7.4): 20.36
    ACD/KOC (pH 7.4): 269.61
    Polar Surface Area: 48 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 49.5±7.0 dyne/cm
    Molar Volume: 300.9±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-013  (Modified Grain method)
    Subcooled liquid VP: 6.14E-011 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):  14.86
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1545.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.10E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.171E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -15.776  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.766
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0598
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7801  (months      )
   Biowin4 (Primary Survey Model) :   2.6482  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4235
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8073
 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):  8.19E-009 Pa (6.14E-011 mm Hg)
  Log Koa (Koawin est  ): 18.766
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  366 
       Octanol/air (Koa) model:  1.43E+006 
   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 = 291.2261 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 298.8261 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   26.444 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   25.771 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   241.793 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   120.897 Min (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    :  1.087E+006
      Log Koc:  6.036 

 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 = 1.605 (BCF = 40.29)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  4.1E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.711E+014  hours   (1.13E+013 days)
    Half-Life from Model Lake : 2.958E+015  hours   (1.232E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       5.41e-007       0.723        1000       
   Water     10.8            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.263           1.3e+004     0          
     Persistence Time: 2.68e+003 hr

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