ChemSpider 2D Image | 2-[4-(2-Methoxyphenyl)-1-piperazinyl]-7-[(E)-2-phenylvinyl]-7,8-dihydro-5(6H)-quinazolinone | C27H28N4O2

2-[4-(2-Methoxyphenyl)-1-piperazinyl]-7-[(E)-2-phenylvinyl]-7,8-dihydro-5(6H)-quinazolinone

  • Molecular FormulaC27H28N4O2
  • Average mass440.537 Da
  • Monoisotopic mass440.221222 Da
  • ChemSpider ID4851778

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[4-(2-methoxyphenyl)-1-piperazinyl]-7-[(E)-2-phenylethenyl]-7,8-dihydro-5(6H)-quinazolinone
2-[4-(2-Methoxyphenyl)-1-piperazinyl]-7-[(E)-2-phenylvinyl]-7,8-dihydro-5(6H)-chinazolinon [German] [ACD/IUPAC Name]
2-[4-(2-Methoxyphenyl)-1-piperazinyl]-7-[(E)-2-phenylvinyl]-7,8-dihydro-5(6H)-quinazolinone [ACD/IUPAC Name]
2-[4-(2-Méthoxyphényl)-1-pipérazinyl]-7-[(E)-2-phénylvinyl]-7,8-dihydro-5(6H)-quinazolinone [French] [ACD/IUPAC Name]
2-[4-(2-Methoxyphenyl)piperazin-1-yl]-7-[(E)-2-phenylvinyl]-7,8-dihydroquinazolin-5(6H)-one
5(6H)-Quinazolinone, 7,8-dihydro-2-[4-(2-methoxyphenyl)-1-piperazinyl]-7-[(E)-2-phenylethenyl]- [ACD/Index Name]
2-[4-(2-methoxyphenyl)piperazin-1-yl]-7-[(E)-2-phenylethenyl]-7,8-dihydro-6H-quinazolin-5-one
2-[4-(2-methoxyphenyl)piperazin-1-yl]-7-[(E)-2-phenylethenyl]-7,8-dihydroquinazolin-5(6H)-one
2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-7-styryl-7,8-dihydro-6H-quinazolin-5-one
7-((1E)-2-phenylvinyl)-2-[4-(2-methoxyphenyl)piperazinyl]-6,7,8-trihydroquinazolin-5-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 666.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.0±3.0 kJ/mol
    Flash Point: 356.8±34.3 °C
    Index of Refraction: 1.678
    Molar Refractivity: 131.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.78
    ACD/LogD (pH 5.5): 4.19
    ACD/BCF (pH 5.5): 637.50
    ACD/KOC (pH 5.5): 2372.37
    ACD/LogD (pH 7.4): 4.78
    ACD/BCF (pH 7.4): 2509.02
    ACD/KOC (pH 7.4): 9336.94
    Polar Surface Area: 59 Å2
    Polarizability: 52.1±0.5 10-24cm3
    Surface Tension: 62.9±3.0 dyne/cm
    Molar Volume: 348.8±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) =  5.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.53E-013  (Modified Grain method)
    Subcooled liquid VP: 2.39E-010 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):  0.01979
       log Kow used: 5.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13948 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.58E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.499E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.78  (KowWin est)
  Log Kaw used:  -10.728  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.508
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4488
   Biowin2 (Non-Linear Model)     :   0.0287
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5826  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6274  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3048
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1726
 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):  3.19E-008 Pa (2.39E-010 mm Hg)
  Log Koa (Koawin est  ): 16.508
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  94.1 
       Octanol/air (Koa) model:  7.91E+003 
   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 = 240.0800 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 247.6800 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.535 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.518 Hrs (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 =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 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    :  1.293E+005
      Log Koc:  5.112 

 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 = 2.911 (BCF = 814.2)
       log Kow used: 5.78 (estimated)

 Volatilization from Water:
    Henry LC:  4.58E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.683E+009  hours   (1.118E+008 days)
    Half-Life from Model Lake : 2.927E+010  hours   (1.22E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              90.94  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.18  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       0.00191         0.845        1000       
   Water     1.7             4.32e+003    1000       
   Soil      59.5            8.64e+003    1000       
   Sediment  38.8            3.89e+004    0          
     Persistence Time: 1.02e+004 hr

    Click to predict properties on the Chemicalize site


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