ChemSpider 2D Image | 7-(4-methoxyphenyl)-2-(2-morpholinoethylamino)-7,8-dihydroquinazolin-5(6H)-one | C21H26N4O3

7-(4-methoxyphenyl)-2-(2-morpholinoethylamino)-7,8-dihydroquinazolin-5(6H)-one

  • Molecular FormulaC21H26N4O3
  • Average mass382.456 Da
  • Monoisotopic mass382.200500 Da
  • ChemSpider ID2232738

More details:






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

5(6H)-Quinazolinone, 7,8-dihydro-7-(4-methoxyphenyl)-2-[[2-(4-morpholinyl)ethyl]amino]- [ACD/Index Name]
7-(4-methoxyphenyl)-2-(2-morpholinoethylamino)-7,8-dihydroquinazolin-5(6H)-one
7-(4-Methoxyphenyl)-2-{[2-(4-morpholinyl)ethyl]amino}-7,8-dihydro-5(6H)-chinazolinon [German] [ACD/IUPAC Name]
7-(4-Methoxyphenyl)-2-{[2-(4-morpholinyl)ethyl]amino}-7,8-dihydro-5(6H)-quinazolinone [ACD/IUPAC Name]
7-(4-Méthoxyphényl)-2-{[2-(4-morpholinyl)éthyl]amino}-7,8-dihydro-5(6H)-quinazolinone [French] [ACD/IUPAC Name]
669750-39-4 [RN]
7-(4-methoxyphenyl)-2-(2-morpholin-4-ylethylamino)-7,8-dihydro-6H-quinazolin-5-one
7-(4-Methoxy-phenyl)-2-(2-morpholin-4-yl-ethylamino)-7,8-dihydro-6H-quinazolin-5-one
7-(4-methoxyphenyl)-2-[(2-morpholin-4-ylethyl)amino]-7,8-dihydroquinazolin-5(6H)-one
7-(4-methoxyphenyl)-2-{[2-(morpholin-4-yl)ethyl]amino}-7,8-dihydroquinazolin-5(6H)-one
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 585.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.5±3.0 kJ/mol
Flash Point: 308.0±32.9 °C
Index of Refraction: 1.607
Molar Refractivity: 106.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.96
ACD/LogD (pH 5.5): 1.24
ACD/BCF (pH 5.5): 2.56
ACD/KOC (pH 5.5): 29.96
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 38.01
ACD/KOC (pH 7.4): 444.79
Polar Surface Area: 77 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 56.3±3.0 dyne/cm
Molar Volume: 307.9±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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.21E-011  (Modified Grain method)
    Subcooled liquid VP: 1.11E-008 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):  697.6
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5217.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.644E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -14.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.139
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0272
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7253  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8077  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1803
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2957
 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):  1.48E-006 Pa (1.11E-008 mm Hg)
  Log Koa (Koawin est  ): 16.139
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03 
       Octanol/air (Koa) model:  3.38E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.4041 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  336.6
      Log Koc:  2.527 

 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 = 0.046 (BCF = 1.111)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.613E+012  hours   (2.339E+011 days)
    Half-Life from Model Lake : 6.123E+013  hours   (2.551E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  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       1.02e-007       1.28         1000       
   Water     21.7            4.32e+003    1000       
   Soil      78.2            8.64e+003    1000       
   Sediment  0.0952          3.89e+004    0          
     Persistence Time: 3.18e+003 hr




                    

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