ChemSpider 2D Image | 3,5-Dimethoxy-N-[7-(4-methoxyphenyl)-5-oxo-5,6,7,8-tetrahydro-2-quinazolinyl]benzamide | C24H23N3O5

3,5-Dimethoxy-N-[7-(4-methoxyphenyl)-5-oxo-5,6,7,8-tetrahydro-2-quinazolinyl]benzamide

  • Molecular FormulaC24H23N3O5
  • Average mass433.457 Da
  • Monoisotopic mass433.163757 Da
  • ChemSpider ID577714

More details:






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

3,5-Dimethoxy-N-[7-(4-methoxyphenyl)-5-oxo-5,6,7,8-tetrahydro-2-chinazolinyl]benzamid [German] [ACD/IUPAC Name]
3,5-Dimethoxy-N-[7-(4-methoxyphenyl)-5-oxo-5,6,7,8-tetrahydro-2-quinazolinyl]benzamide [ACD/IUPAC Name]
3,5-Diméthoxy-N-[7-(4-méthoxyphényl)-5-oxo-5,6,7,8-tétrahydro-2-quinazolinyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 3,5-dimethoxy-N-[5,6,7,8-tetrahydro-7-(4-methoxyphenyl)-5-oxo-2-quinazolinyl]- [ACD/Index Name]
(3,5-dimethoxyphenyl)-N-[7-(4-methoxyphenyl)-5-oxo(6,7,8-trihydroquinazolin-2-yl)]carboxamide
3,5-dimethoxy-N-[7-(4-methoxyphenyl)-5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl]benzamide
3,5-Dimethoxy-N-[7-(4-methoxy-phenyl)-5-oxo-5,6,7,8-tetrahydro-quinazolin-2-yl]-benzamide
3,5-dimethoxy-N-[7-(4-methoxyphenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]benzamide
846584-09-6 [RN]

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

MLS000082103 [DBID]
SMR000044977 [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: 1.627
Molar Refractivity: 118.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 84.07
ACD/KOC (pH 5.5): 830.35
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 83.89
ACD/KOC (pH 7.4): 828.63
Polar Surface Area: 100 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 57.9±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.85E-014  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  0.8492
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3176 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.62E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.914E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -14.724  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.644
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2632
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8405  (months      )
   Biowin4 (Primary Survey Model) :   3.4999  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2739
   Biowin6 (MITI Non-Linear Model):   0.0518
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9150
 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):  1.97E-009 Pa (1.48E-011 mm Hg)
  Log Koa (Koawin est  ): 18.644
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52E+003 
       Octanol/air (Koa) model:  1.08E+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 = 139.7077 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.919 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2447
      Log Koc:  3.389 

 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 = 1.479 (BCF = 30.13)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  4.62E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.638E+013  hours   (1.099E+012 days)
    Half-Life from Model Lake : 2.878E+014  hours   (1.199E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       2.48e-005       1.84         1000       
   Water     8.59            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  2.12            1.3e+004     0          
     Persistence Time: 2.91e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement