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ChemSpider 2D Image | 3-Ethyl-7-[(4-phenyl-1-piperazinyl)carbonyl]-2,4(1H,3H)-quinazolinedione | C21H22N4O3

3-Ethyl-7-[(4-phenyl-1-piperazinyl)carbonyl]-2,4(1H,3H)-quinazolinedione

  • Molecular FormulaC21H22N4O3
  • Average mass378.424 Da
  • Monoisotopic mass378.169189 Da
  • ChemSpider ID1102126

More details:






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

2,4(1H,3H)-Quinazolinedione, 3-ethyl-7-[(4-phenyl-1-piperazinyl)carbonyl]- [ACD/Index Name]
3-Ethyl-7-[(4-phenyl-1-piperazinyl)carbonyl]-2,4(1H,3H)-chinazolindion [German] [ACD/IUPAC Name]
3-Ethyl-7-[(4-phenyl-1-piperazinyl)carbonyl]-2,4(1H,3H)-quinazolinedione [ACD/IUPAC Name]
3-Éthyl-7-[(4-phényl-1-pipérazinyl)carbonyl]-2,4(1H,3H)-quinazolinedione [French] [ACD/IUPAC Name]
3-ethyl-7-(4-phenylpiperazine-1-carbonyl)-1H-quinazoline-2,4-dione
3-Ethyl-7-(4-phenyl-piperazine-1-carbonyl)-1H-quinazoline-2,4-dione
3-ethyl-7-[(4-phenylpiperazin-1-yl)carbonyl]quinazoline-2,4(1H,3H)-dione
578745-22-9 [RN]
MFCD03612731
piperazine, 1-[(3-ethyl-1,2,3,4-tetrahydro-2,4-dioxo-7-quinazolinyl)carbonyl]-4-phenyl-

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

MLS000062323 [DBID]
SMR000072888 [DBID]
ZINC01142307 [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: 1.623
Molar Refractivity: 103.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.15
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.53
ACD/KOC (pH 5.5): 429.73
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.60
ACD/KOC (pH 7.4): 430.69
Polar Surface Area: 73 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 54.2±3.0 dyne/cm
Molar Volume: 294.3±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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-014  (Modified Grain method)
    Subcooled liquid VP: 1.24E-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):  225.2
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.886 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.32E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.085E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -17.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.068
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7004
   Biowin2 (Non-Linear Model)     :   0.4756
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0759  (months      )
   Biowin4 (Primary Survey Model) :   3.2241  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1835
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8198
 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):  1.65E-009 Pa (1.24E-011 mm Hg)
  Log Koa (Koawin est  ): 19.068
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81E+003 
       Octanol/air (Koa) model:  2.87E+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 = 263.0758 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.273 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 Hrs
   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    :  3072
      Log Koc:  3.487 

 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 = 0.442 (BCF = 2.766)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  6.32E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.802E+016  hours   (7.509E+014 days)
    Half-Life from Model Lake : 1.966E+017  hours   (8.192E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       8.01e-008       0.943        1000       
   Water     35              1.44e+003    1000       
   Soil      64.9            2.88e+003    1000       
   Sediment  0.089           1.3e+004     0          
     Persistence Time: 1.48e+003 hr




                    

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