ChemSpider 2D Image | 3-[2-(Diethylamino)ethyl]-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-4(1H)-quinazolinone | C23H31N3O4

3-[2-(Diethylamino)ethyl]-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-4(1H)-quinazolinone

  • Molecular FormulaC23H31N3O4
  • Average mass413.510 Da
  • Monoisotopic mass413.231445 Da
  • ChemSpider ID573114

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

3-[2-(Diethylamino)ethyl]-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
3-[2-(Diethylamino)ethyl]-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-4(1H)-quinazolinone [ACD/IUPAC Name]
3-[2-(Diéthylamino)éthyl]-2-(3,4,5-triméthoxyphényl)-2,3-dihydro-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
3-[2-(Diethylamino)ethyl]-2-(3,4,5-trimethoxyphenyl)-2,3-dihydroquinazolin-4(1H)-one
4(1H)-Quinazolinone, 3-[2-(diethylamino)ethyl]-2,3-dihydro-2-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
3-(2-diethylaminoethyl)-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one
3-[2-(diethylamino)ethyl]-2-(3,4,5-trimethoxyphenyl)-1,2,3-trihydroquinazolin-4-one
3-[2-(diethylamino)ethyl]-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one
312627-13-7 [RN]
AC1LD07V
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv1_003649 [DBID]
EU-0071683 [DBID]
MLS000080231 [DBID]
SMR000040034 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 567.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.2±3.0 kJ/mol
    Flash Point: 297.0±30.1 °C
    Index of Refraction: 1.550
    Molar Refractivity: 116.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 1.39
    ACD/LogD (pH 5.5): -0.50
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.24
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.74
    Polar Surface Area: 63 Å2
    Polarizability: 46.4±0.5 10-24cm3
    Surface Tension: 40.7±3.0 dyne/cm
    Molar Volume: 366.9±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) =  1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.39E-012  (Modified Grain method)
    Subcooled liquid VP: 1.41E-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):  203.7
       log Kow used: 1.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.413 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.974E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (KowWin est)
  Log Kaw used:  -15.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.441
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7175
   Biowin2 (Non-Linear Model)     :   0.9200
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6670  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2915  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1910
   Biowin6 (MITI Non-Linear Model):   0.0213
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3838
 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):  1.88E-007 Pa (1.41E-009 mm Hg)
  Log Koa (Koawin est  ): 16.441
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16 
       Octanol/air (Koa) model:  6.78E+003 
   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 = 390.5621 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.718 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    :  2.302E+004
      Log Koc:  4.362 

 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 = 0.286 (BCF = 1.93)
       log Kow used: 1.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.045E+013  hours   (2.935E+012 days)
    Half-Life from Model Lake : 7.685E+014  hours   (3.202E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       1.23e-007       0.657        1000       
   Water     42.4            4.32e+003    1000       
   Soil      57.5            8.64e+003    1000       
   Sediment  0.1             3.89e+004    0          
     Persistence Time: 1.86e+003 hr

    Click to predict properties on the Chemicalize site


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