ChemSpider 2D Image | 7-(4-(dimethylamino)phenyl)-2-(3-isopropoxypropylamino)-7,8-dihydroquinazolin-5(6H)-one | C22H30N4O2

7-(4-(dimethylamino)phenyl)-2-(3-isopropoxypropylamino)-7,8-dihydroquinazolin-5(6H)-one

  • Molecular FormulaC22H30N4O2
  • Average mass382.499 Da
  • Monoisotopic mass382.236877 Da
  • ChemSpider ID579953

More details:

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

5(6H)-Quinazolinone, 7-[4-(dimethylamino)phenyl]-7,8-dihydro-2-[[3-(1-methylethoxy)propyl]amino]- [ACD/Index Name]
7-(4-(dimethylamino)phenyl)-2-(3-isopropoxypropylamino)-7,8-dihydroquinazolin-5(6H)-one
7-[4-(Dimethylamino)phenyl]-2-[(3-isopropoxypropyl)amino]-7,8-dihydro-5(6H)-chinazolinon [German] [ACD/IUPAC Name]
7-[4-(Dimethylamino)phenyl]-2-[(3-isopropoxypropyl)amino]-7,8-dihydro-5(6H)-quinazolinone [ACD/IUPAC Name]
7-[4-(Diméthylamino)phényl]-2-[(3-isopropoxypropyl)amino]-7,8-dihydro-5(6H)-quinazolinone [French] [ACD/IUPAC Name]
7-[4-(Dimethylamino)phenyl]-2-[(3-isopropoxypropyl)amino]-7,8-dihydroquinazolin-5(6H)-one
669750-95-2 [RN]
7-(4-Dimethylamino-phenyl)-2-(3-isopropoxy-propylamino)-7,8-dihydro-6H-quinazolin-5-one
7-[4-(dimethylamino)phenyl]-2-(3-propan-2-yloxypropylamino)-7,8-dihydro-6H-quinazolin-5-one
7-[4-(dimethylamino)phenyl]-2-{[3-(propan-2-yloxy)propyl]amino}-7,8-dihydroquinazolin-5(6H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 11146540 [DBID]
MLS000080804 [DBID]
SMR000037393 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 559.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.1±3.0 kJ/mol
    Flash Point: 291.9±32.9 °C
    Index of Refraction: 1.598
    Molar Refractivity: 112.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.50
    ACD/LogD (pH 5.5): 3.79
    ACD/BCF (pH 5.5): 414.45
    ACD/KOC (pH 5.5): 2365.24
    ACD/LogD (pH 7.4): 3.94
    ACD/BCF (pH 7.4): 576.35
    ACD/KOC (pH 7.4): 3289.17
    Polar Surface Area: 67 Å2
    Polarizability: 44.6±0.5 10-24cm3
    Surface Tension: 53.0±3.0 dyne/cm
    Molar Volume: 330.1±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.09E-010  (Modified Grain method)
    Subcooled liquid VP: 3.77E-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):  1.595
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.292 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.41E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.291E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -10.744  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.714
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1048
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7833  (months      )
   Biowin4 (Primary Survey Model) :   2.7305  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4546
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3722
 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):  5.03E-006 Pa (3.77E-008 mm Hg)
  Log Koa (Koawin est  ): 14.714
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.597 
       Octanol/air (Koa) model:  127 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.956 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 247.7275 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.518 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1383
      Log Koc:  3.141 

 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 = 1.518 (BCF = 32.94)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  4.41E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.597E+009  hours   (1.082E+008 days)
    Half-Life from Model Lake : 2.833E+010  hours   (1.18E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       6.89e-005       1.04         1000       
   Water     8.54            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.38            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

    Click to predict properties on the Chemicalize site


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