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ChemSpider 2D Image | 7-(4-Methoxyphenyl)-2-(nonylamino)-7,8-dihydro-5(6H)-quinazolinone | C24H33N3O2

7-(4-Methoxyphenyl)-2-(nonylamino)-7,8-dihydro-5(6H)-quinazolinone

  • Molecular FormulaC24H33N3O2
  • Average mass395.538 Da
  • Monoisotopic mass395.257263 Da
  • ChemSpider ID3639399

More details:

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

5(6H)-Quinazolinone, 7,8-dihydro-7-(4-methoxyphenyl)-2-(nonylamino)- [ACD/Index Name]
7-(4-Methoxyphenyl)-2-(nonylamino)-7,8-dihydro-5(6H)-chinazolinon [German] [ACD/IUPAC Name]
7-(4-Methoxyphenyl)-2-(nonylamino)-7,8-dihydro-5(6H)-quinazolinone [ACD/IUPAC Name]
7-(4-Méthoxyphényl)-2-(nonylamino)-7,8-dihydro-5(6H)-quinazolinone [French] [ACD/IUPAC Name]
515874-90-5 [RN]
7-(4-methoxyphenyl)-2-(nonylamino)-7,8-dihydro-6H-quinazolin-5-one
7-(4-methoxyphenyl)-2-(nonylamino)-7,8-dihydroquinazolin-5(6H)-one
7-(4-Methoxy-phenyl)-2-nonylamino-7,8-dihydro-6H-quinazolin-5-one

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 556.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.7±3.0 kJ/mol
    Flash Point: 290.0±32.9 °C
    Index of Refraction: 1.566
    Molar Refractivity: 117.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 6.45
    ACD/LogD (pH 5.5): 7.21
    ACD/BCF (pH 5.5): 177394.05
    ACD/KOC (pH 5.5): 198932.20
    ACD/LogD (pH 7.4): 7.21
    ACD/BCF (pH 7.4): 177481.91
    ACD/KOC (pH 7.4): 199030.73
    Polar Surface Area: 64 Å2
    Polarizability: 46.4±0.5 10-24cm3
    Surface Tension: 48.4±3.0 dyne/cm
    Molar Volume: 358.9±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) =  6.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-010  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  0.006469
       log Kow used: 6.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.018754 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.35E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.528E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.68  (KowWin est)
  Log Kaw used:  -7.750  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.430
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6820
   Biowin2 (Non-Linear Model)     :   0.5691
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2581  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3556  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0822
   Biowin6 (MITI Non-Linear Model):   0.0289
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7249
 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):  1.67E-006 Pa (1.25E-008 mm Hg)
  Log Koa (Koawin est  ): 14.430
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8 
       Octanol/air (Koa) model:  66.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.6955 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.187 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.633E+004
      Log Koc:  4.420 

 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 = 2.102 (BCF = 126.4)
       log Kow used: 6.68 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.677E+006  hours   (1.115E+005 days)
    Half-Life from Model Lake :  2.92E+007  hours   (1.217E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.64  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.86  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       0.0407          4.37         1000       
   Water     2.25            900          1000       
   Soil      34.7            1.8e+003     1000       
   Sediment  63              8.1e+003     0          
     Persistence Time: 3.24e+003 hr

    Click to predict properties on the Chemicalize site


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