ChemSpider 2D Image | 3-(1-Naphthyl)-2-propyl-4(3H)-quinazolinone | C21H18N2O

3-(1-Naphthyl)-2-propyl-4(3H)-quinazolinone

  • Molecular FormulaC21H18N2O
  • Average mass314.380 Da
  • Monoisotopic mass314.141907 Da
  • ChemSpider ID771244

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

3-(1-Naphthyl)-2-propyl-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
3-(1-Naphthyl)-2-propyl-4(3H)-quinazolinone [ACD/IUPAC Name]
3-(1-Naphthyl)-2-propylquinazolin-4(3H)-one
3-(1-Naphtyl)-2-propyl-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
4(3H)-Quinazolinone, 3-(1-naphthalenyl)-2-propyl- [ACD/Index Name]
3-(naphthalen-1-yl)-2-propylquinazolin-4(3H)-one
3-(NAPHTHALEN-1-YL)-2-PROPYLQUINAZOLIN-4-ONE
381683-60-9 [RN]
3-Naphthalen-1-yl-2-propyl-3H-quinazolin-4-one
3-naphthalen-1-yl-2-propylquinazolin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00454085 [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: 505.2±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.5±3.0 kJ/mol
    Flash Point: 259.3±25.4 °C
    Index of Refraction: 1.641
    Molar Refractivity: 96.8±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.33
    ACD/LogD (pH 5.5): 4.08
    ACD/BCF (pH 5.5): 737.90
    ACD/KOC (pH 5.5): 3929.18
    ACD/LogD (pH 7.4): 4.08
    ACD/BCF (pH 7.4): 739.15
    ACD/KOC (pH 7.4): 3935.84
    Polar Surface Area: 33 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 45.7±7.0 dyne/cm
    Molar Volume: 268.5±7.0 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) =  5.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.42E-010  (Modified Grain method)
    Subcooled liquid VP: 3.26E-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):  0.08543
       log Kow used: 5.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.035661 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.30E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.656E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.94  (KowWin est)
  Log Kaw used:  -7.755  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.695
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8080
   Biowin2 (Non-Linear Model)     :   0.7748
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4502  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5996  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0931
   Biowin6 (MITI Non-Linear Model):   0.0303
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8091
 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):  4.35E-006 Pa (3.26E-008 mm Hg)
  Log Koa (Koawin est  ): 13.695
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.69 
       Octanol/air (Koa) model:  12.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.961 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.3959 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.908 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.709E+005
      Log Koc:  5.569 

 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 = 3.874 (BCF = 7484)
       log Kow used: 5.94 (estimated)

 Volatilization from Water:
    Henry LC:  4.3E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.414E+006  hours   (1.006E+005 days)
    Half-Life from Model Lake : 2.634E+007  hours   (1.097E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              91.88  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.11  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       0.022           1.82         1000       
   Water     4.03            900          1000       
   Soil      41.5            1.8e+003     1000       
   Sediment  54.5            8.1e+003     0          
     Persistence Time: 2.67e+003 hr

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