ChemSpider 2D Image | 2-(4-Dimethylamino-phenyl)-3-(4-ethoxy-phenyl)-2,3-dihydro-1H-quinazolin-4-one | C24H25N3O2

2-(4-Dimethylamino-phenyl)-3-(4-ethoxy-phenyl)-2,3-dihydro-1H-quinazolin-4-one

  • Molecular FormulaC24H25N3O2
  • Average mass387.474 Da
  • Monoisotopic mass387.194672 Da
  • ChemSpider ID2366081

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

2-(4-Dimethylamino-phenyl)-3-(4-ethoxy-phenyl)-2,3-dihydro-1H-quinazolin-4-one
2-[4-(Dimethylamino)phenyl]-3-(4-ethoxyphenyl)-2,3-dihydro-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
2-[4-(Dimethylamino)phenyl]-3-(4-ethoxyphenyl)-2,3-dihydro-4(1H)-quinazolinone [ACD/IUPAC Name]
2-[4-(Diméthylamino)phényl]-3-(4-éthoxyphényl)-2,3-dihydro-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
4(1H)-Quinazolinone, 2-[4-(dimethylamino)phenyl]-3-(4-ethoxyphenyl)-2,3-dihydro- [ACD/Index Name]
2-(4-(dimethylamino)phenyl)-3-(4-ethoxyphenyl)-2,3-dihydroquinazolin-4(1H)-one
2-[4-(dimethylamino)phenyl]-3-(4-ethoxyphenyl)-1,2,3-trihydroquinazolin-4-one
2-[4-(dimethylamino)phenyl]-3-(4-ethoxyphenyl)-1,2-dihydroquinazolin-4-one
2-[4-(dimethylamino)phenyl]-3-(4-ethoxyphenyl)-2,3-dihydroquinazolin-4(1H)-one
311765-53-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1354/0061117 [DBID]
AG-205/36953425 [DBID]
BAS 00583691 [DBID]
EU-0084773 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 608.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.4±3.0 kJ/mol
    Flash Point: 322.0±31.5 °C
    Index of Refraction: 1.624
    Molar Refractivity: 115.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.98
    ACD/LogD (pH 5.5): 4.36
    ACD/BCF (pH 5.5): 1165.12
    ACD/KOC (pH 5.5): 5248.71
    ACD/LogD (pH 7.4): 4.41
    ACD/BCF (pH 7.4): 1328.90
    ACD/KOC (pH 7.4): 5986.49
    Polar Surface Area: 45 Å2
    Polarizability: 45.7±0.5 10-24cm3
    Surface Tension: 48.3±3.0 dyne/cm
    Molar Volume: 326.7±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) =  3.94
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  552.64  (Adapted Stein & Brown method)
        Melting Pt (deg C):  237.19  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.38E-012  (Modified Grain method)
        Subcooled liquid VP: 1.25E-009 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):  1.587
           log Kow used: 3.94 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.02414 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.06E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.050E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.94  (KowWin est)
      Log Kaw used:  -11.075  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.015
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4661
       Biowin2 (Non-Linear Model)     :   0.1566
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8408  (months      )
       Biowin4 (Primary Survey Model) :   3.1749  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2218
       Biowin6 (MITI Non-Linear Model):   0.0018
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.2312
     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):  1.67E-007 Pa (1.25E-009 mm Hg)
      Log Koa (Koawin est  ): 15.015
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  18 
           Octanol/air (Koa) model:  254 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.998 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 282.6752 E-12 cm3/molecule-sec
          Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    27.244 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    :  9.838E+004
          Log Koc:  4.993 
    
     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 = 2.332 (BCF = 214.8)
           log Kow used: 3.94 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.06E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.595E+009  hours   (2.331E+008 days)
        Half-Life from Model Lake : 6.103E+010  hours   (2.543E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:              27.40  percent
        Total biodegradation:        0.30  percent
        Total sludge adsorption:    27.10  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       0.00104         0.908        1000       
       Water     8.77            1.44e+003    1000       
       Soil      89              2.88e+003    1000       
       Sediment  2.27            1.3e+004     0          
         Persistence Time: 2.83e+003 hr
    
    
    
    
                        

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