ChemSpider 2D Image | 1-{2-[4-(4-Fluorophenyl)-1-piperazinyl]-2-oxoethyl}-3-methyl-2,4(1H,3H)-quinazolinedione | C21H21FN4O3

1-{2-[4-(4-Fluorophenyl)-1-piperazinyl]-2-oxoethyl}-3-methyl-2,4(1H,3H)-quinazolinedione

  • Molecular FormulaC21H21FN4O3
  • Average mass396.415 Da
  • Monoisotopic mass396.159760 Da
  • ChemSpider ID5002870

More details:






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

1-{2-[4-(4-Fluorophenyl)-1-piperazinyl]-2-oxoethyl}-3-methyl-2,4(1H,3H)-quinazolinedione [ACD/IUPAC Name]
1-{2-[4-(4-Fluorophényl)-1-pipérazinyl]-2-oxoéthyl}-3-méthyl-2,4(1H,3H)-quinazolinedione [French] [ACD/IUPAC Name]
1-{2-[4-(4-Fluorphenyl)-1-piperazinyl]-2-oxoethyl}-3-methyl-2,4(1H,3H)-chinazolindion [German] [ACD/IUPAC Name]
2,4(1H,3H)-Quinazolinedione, 1-[2-[4-(4-fluorophenyl)-1-piperazinyl]-2-oxoethyl]-3-methyl- [ACD/Index Name]
1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-methylquinazoline-2,4-dione
1-{2-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-2-oxo-ethyl}-3-methyl-1H-quinazoline-2,4-dione
1-{2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-3-methylquinazoline-2,4(1H,3H)-dione
879073-42-4 [RN]

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

ASN 15432710 [DBID]
ZINC05000116 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 614.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.2±3.0 kJ/mol
Flash Point: 325.6±34.3 °C
Index of Refraction: 1.615
Molar Refractivity: 103.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 13.78
ACD/KOC (pH 5.5): 227.29
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 13.83
ACD/KOC (pH 7.4): 228.11
Polar Surface Area: 64 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 55.1±3.0 dyne/cm
Molar Volume: 295.6±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-013  (Modified Grain method)
    Subcooled liquid VP: 8.01E-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):  49.57
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.267 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.357E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -14.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.063
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2463
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6072  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2067  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2136
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1037
 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):  1.07E-008 Pa (8.01E-011 mm Hg)
  Log Koa (Koawin est  ): 17.063
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  281 
       Octanol/air (Koa) model:  2.84E+004 
   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 = 111.0043 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.156 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3859
      Log Koc:  3.586 

 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 = 0.935 (BCF = 8.603)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.178E+013  hours   (1.741E+012 days)
    Half-Life from Model Lake : 4.558E+014  hours   (1.899E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       2.23e-006       2.31         1000       
   Water     20.2            4.32e+003    1000       
   Soil      79.7            8.64e+003    1000       
   Sediment  0.0959          3.89e+004    0          
     Persistence Time: 3.35e+003 hr




                    

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