ChemSpider 2D Image | 3-Benzyl-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-4(1H)-quinazolinone | C24H24N2O4

3-Benzyl-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-4(1H)-quinazolinone

  • Molecular FormulaC24H24N2O4
  • Average mass404.458 Da
  • Monoisotopic mass404.173615 Da
  • ChemSpider ID2394173

More details:






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

3-Benzyl-2-(3,4,5-trimethoxy-phenyl)-2,3-dihydro-1H-quinazolin-4-one
3-Benzyl-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
3-Benzyl-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-4(1H)-quinazolinone [ACD/IUPAC Name]
3-Benzyl-2-(3,4,5-triméthoxyphényl)-2,3-dihydro-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
3-benzyl-2-(3,4,5-trimethoxyphenyl)-2,3-dihydroquinazolin-4(1H)-one
4(1H)-Quinazolinone, 2,3-dihydro-3-(phenylmethyl)-2-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
375836-24-1 [RN]
3-benzyl-2-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroquinazolin-4-one
3-benzyl-2-(3,4,5-trimethoxyphenyl)-1,2,3-trihydroquinazolin-4-one
3-BENZYL-2-(3,4,5-TRIMETHOXYPHENYL)-1,2-DIHYDROQUINAZOLIN-4-ONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/15008612 [DBID]
BAS 02499691 [DBID]
BIM-0005873.P001 [DBID]
CBMicro_005818 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 599.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.2±3.0 kJ/mol
Flash Point: 316.2±30.1 °C
Index of Refraction: 1.601
Molar Refractivity: 114.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 163.42
ACD/KOC (pH 5.5): 1336.28
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 163.43
ACD/KOC (pH 7.4): 1336.30
Polar Surface Area: 60 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 334.3±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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-012  (Modified Grain method)
    Subcooled liquid VP: 5.82E-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):  30.69
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24607 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.370E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -13.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.630
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0552
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9638  (months      )
   Biowin4 (Primary Survey Model) :   3.5975  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0897
   Biowin6 (MITI Non-Linear Model):   0.0179
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5201
 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):  7.76E-008 Pa (5.82E-010 mm Hg)
  Log Koa (Koawin est  ): 15.630
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  38.7 
       Octanol/air (Koa) model:  1.05E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 295.2904 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.080 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    :  6.029E+004
      Log Koc:  4.780 

 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 = 1.077 (BCF = 11.95)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.006E+012  hours   (4.193E+010 days)
    Half-Life from Model Lake : 1.098E+013  hours   (4.575E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  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       1.8e-005        0.869        1000       
   Water     17.3            1.44e+003    1000       
   Soil      82.6            2.88e+003    1000       
   Sediment  0.106           1.3e+004     0          
     Persistence Time: 2.2e+003 hr




                    

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