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Search term: FUCGAUZSWYLMRK-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 3-{[4-(2-Methoxyphenyl)-1-piperazinyl]methyl}-2,6-dihydroimidazo[1,2-c]quinazolin-5(3H)-one | C22H25N5O2

3-{[4-(2-Methoxyphenyl)-1-piperazinyl]methyl}-2,6-dihydroimidazo[1,2-c]quinazolin-5(3H)-one

  • Molecular FormulaC22H25N5O2
  • Average mass391.466 Da
  • Monoisotopic mass391.200836 Da
  • ChemSpider ID4589410

More details:

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

3-{[4-(2-Methoxyphenyl)-1-piperazinyl]methyl}-2,6-dihydroimidazo[1,2-c]chinazolin-5(3H)-on [German] [ACD/IUPAC Name]
3-{[4-(2-Methoxyphenyl)-1-piperazinyl]methyl}-2,6-dihydroimidazo[1,2-c]quinazolin-5(3H)-one [ACD/IUPAC Name]
3-{[4-(2-Méthoxyphényl)-1-pipérazinyl]méthyl}-2,6-dihydroimidazo[1,2-c]quinazolin-5(3H)-one [French] [ACD/IUPAC Name]
3-{[4-(2-methoxyphenyl)piperazin-1-yl]methyl}-2,6-dihydroimidazo[1,2-c]quinazolin-5(3H)-one
Imidazo[1,2-c]quinazolin-5(3H)-one, 2,6-dihydro-3-[[4-(2-methoxyphenyl)-1-piperazinyl]methyl]- [ACD/Index Name]
149847-87-0 [RN]
2,6-DIHYDRO-3-[[4-(2-METHOXYPHENYL)-1-PIPERAZINYL]METHYL]-IMIDAZO[1,2-C]QUINAZOLIN-5(3H)-ONE
3-((4-(2-Methoxyphenyl)piperazin-1-yl)methyl)-2,3-dihydroimidazo(1,2-c)quinazolin-5(6H)-one
3-((4-(2-METHOXYPHENYL)PIPERAZIN-1-YL)METHYL)-2,3-DIHYDROIMIDAZO[1,2-C]QUINAZOLIN-5(6H)-ONE
3-[4-(2-Methoxy-phenyl)-piperazin-1-ylmethyl]-2,6-dihydro-3H-imidazo[1,2-c]quinazolin-5-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

DC 015 [DBID]
DC-015 [DBID]
DL-028 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.697
Molar Refractivity: 111.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.84
ACD/LogD (pH 5.5): -0.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.06
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 13.90
ACD/KOC (pH 7.4): 199.58
Polar Surface Area: 60 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 55.8±7.0 dyne/cm
Molar Volume: 288.7±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.73E-012  (Modified Grain method)
    Subcooled liquid VP: 6.21E-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):  2.569
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5171 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.474E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -16.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.611
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2826
   Biowin2 (Non-Linear Model)     :   0.0086
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7663  (months      )
   Biowin4 (Primary Survey Model) :   2.7841  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2003
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5132
 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):  8.28E-008 Pa (6.21E-010 mm Hg)
  Log Koa (Koawin est  ): 20.611
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.2 
       Octanol/air (Koa) model:  1E+008 
   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 = 307.6328 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.033 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    :  9.641E+004
      Log Koc:  4.984 

 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 = 2.121 (BCF = 132.2)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.228E+015  hours   (1.762E+014 days)
    Half-Life from Model Lake : 4.612E+016  hours   (1.922E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       3.03e-009       0.834        1000       
   Water     8.94            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.15            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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