ChemSpider 2D Image | 2-[(4-Phenyl-1-piperazinyl)methyl]-4(1H)-quinazolinone | C19H20N4O

2-[(4-Phenyl-1-piperazinyl)methyl]-4(1H)-quinazolinone

  • Molecular FormulaC19H20N4O
  • Average mass320.388 Da
  • Monoisotopic mass320.163696 Da
  • ChemSpider ID57059

More details:






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

2-[(4-Phenyl-1-piperazinyl)methyl]-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
2-[(4-Phenyl-1-piperazinyl)methyl]-4(1H)-quinazolinone [ACD/IUPAC Name]
2-[(4-Phényl-1-pipérazinyl)méthyl]-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
4(1H)-quinazolinone, 2-[(4-phenyl-1-piperazinyl)methyl]-
4(3H)-Quinazolinone, 2-[(4-phenyl-1-piperazinyl)methyl]- [ACD/Index Name]
19062-53-4 [RN]
2-((4-Phenyl-1-piperazinyl)methyl)-4(3H)-quinazolinone
2-((4-phenylpiperazin-1-yl)methyl)quinazolin-4(3H)-one
2-(4-Phenyl-piperazin-1-ylmethyl)-1H-quinazolin-4-one
2-(4-Phenyl-piperazin-1-ylmethyl)-quinazolin-4-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1592618 [DBID]
EU-0015692 [DBID]
MLS000080527 [DBID]
SMR000037387 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.674
Molar Refractivity: 94.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 4.10
ACD/KOC (pH 5.5): 61.16
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 18.74
ACD/KOC (pH 7.4): 279.73
Polar Surface Area: 48 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 53.2±7.0 dyne/cm
Molar Volume: 252.7±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-012  (Modified Grain method)
    Subcooled liquid VP: 6.1E-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):  50.75
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  829.62 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.218E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -14.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.824
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0788
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8686  (months      )
   Biowin4 (Primary Survey Model) :   2.7060  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3661
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6862
 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):  8.13E-008 Pa (6.1E-010 mm Hg)
  Log Koa (Koawin est  ): 16.824
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.9 
       Octanol/air (Koa) model:  1.64E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 304.8615 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.261 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.353E+005
      Log Koc:  5.372 

 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 = 1.341 (BCF = 21.93)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.39E+012  hours   (2.663E+011 days)
    Half-Life from Model Lake : 6.971E+013  hours   (2.905E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       2.13e-006       0.842        1000       
   Water     13.1            1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  0.151           1.3e+004     0          
     Persistence Time: 2.48e+003 hr




                    

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