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ChemSpider 2D Image | 3-(4-Ethylphenyl)-2-(4-isobutoxyphenyl)-2,3-dihydro-4(1H)-quinazolinone | C26H28N2O2

3-(4-Ethylphenyl)-2-(4-isobutoxyphenyl)-2,3-dihydro-4(1H)-quinazolinone

  • Molecular FormulaC26H28N2O2
  • Average mass400.513 Da
  • Monoisotopic mass400.215088 Da
  • ChemSpider ID2374082

More details:






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

3-(4-Ethyl-phenyl)-2-(4-isobutoxy-phenyl)-2,3-dihydro-1H-quinazolin-4-one
3-(4-Ethylphenyl)-2-(4-isobutoxyphenyl)-2,3-dihydro-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
3-(4-Ethylphenyl)-2-(4-isobutoxyphenyl)-2,3-dihydro-4(1H)-quinazolinone [ACD/IUPAC Name]
3-(4-Éthylphényl)-2-(4-isobutoxyphényl)-2,3-dihydro-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
3-(4-Ethylphenyl)-2-(4-isobutoxyphenyl)-2,3-dihydroquinazolin-4(1H)-one
4(1H)-Quinazolinone, 3-(4-ethylphenyl)-2,3-dihydro-2-[4-(2-methylpropoxy)phenyl]- [ACD/Index Name]
3-(4-ethylphenyl)-2-[4-(2-methylpropoxy)phenyl]-1,2,3-trihydroquinazolin-4-one
3-(4-ethylphenyl)-2-[4-(2-methylpropoxy)phenyl]-1,2-dihydroquinazolin-4-one
3-(4-ethylphenyl)-2-[4-(2-methylpropoxy)phenyl]-2,3-dihydroquinazolin-4(1H)-one
312288-87-2 [RN]
More...

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

A1807/0076353 [DBID]
AG-205/11867035 [DBID]
BAS 00853545 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 592.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.3±3.0 kJ/mol
Flash Point: 312.0±30.1 °C
Index of Refraction: 1.590
Molar Refractivity: 119.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.85
ACD/LogD (pH 5.5): 5.35
ACD/BCF (pH 5.5): 6894.93
ACD/KOC (pH 5.5): 19462.92
ACD/LogD (pH 7.4): 5.35
ACD/BCF (pH 7.4): 6895.09
ACD/KOC (pH 7.4): 19463.39
Polar Surface Area: 42 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 354.9±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) =  5.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.47E-012  (Modified Grain method)
    Subcooled liquid VP: 9.3E-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):  0.04064
       log Kow used: 5.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0021457 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.34E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.796E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.71  (KowWin est)
  Log Kaw used:  -8.865  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.575
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7198
   Biowin2 (Non-Linear Model)     :   0.7173
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9919  (months      )
   Biowin4 (Primary Survey Model) :   3.3755  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2821
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4440
 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):  1.24E-007 Pa (9.3E-010 mm Hg)
  Log Koa (Koawin est  ): 14.575
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.2 
       Octanol/air (Koa) model:  92.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.0971 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.759 Hrs
   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    :  3.149E+005
      Log Koc:  5.498 

 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 = 3.694 (BCF = 4948)
       log Kow used: 5.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.34E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.508E+007  hours   (1.462E+006 days)
    Half-Life from Model Lake : 3.827E+008  hours   (1.595E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              90.42  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.66  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       0.0176          1.52         1000       
   Water     4.05            1.44e+003    1000       
   Soil      45              2.88e+003    1000       
   Sediment  50.9            1.3e+004     0          
     Persistence Time: 3.47e+003 hr




                    

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