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Search term: MF = 'C_{25}H_{23}N_{3}O_{4}'
ChemSpider 2D Image | 2-(2-Methylphenoxy)-N-{2-[(2-methylphenoxy)methyl]-4-oxo-3(4H)-quinazolinyl}acetamide | C25H23N3O4

2-(2-Methylphenoxy)-N-{2-[(2-methylphenoxy)methyl]-4-oxo-3(4H)-quinazolinyl}acetamide

  • Molecular FormulaC25H23N3O4
  • Average mass429.468 Da
  • Monoisotopic mass429.168854 Da
  • ChemSpider ID895492

More details:

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

2-(2-Methylphenoxy)-N-{2-[(2-methylphenoxy)methyl]-4-oxo-3(4H)-chinazolinyl}acetamid [German] [ACD/IUPAC Name]
2-(2-Methylphenoxy)-N-{2-[(2-methylphenoxy)methyl]-4-oxo-3(4H)-quinazolinyl}acetamide [ACD/IUPAC Name]
2-(2-Méthylphénoxy)-N-{2-[(2-méthylphénoxy)méthyl]-4-oxo-3(4H)-quinazolinyl}acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-(2-methylphenoxy)-N-[2-[(2-methylphenoxy)methyl]-4-oxo-3(4H)-quinazolinyl]- [ACD/Index Name]
2-(2-methylphenoxy)-N-(2-[(2-methylphenoxy)methyl]-4-oxo-3(4H)-quinazolinyl)acetamide
2-(2-METHYLPHENOXY)-N-[2-(2-METHYLPHENOXYMETHYL)-4-OXOQUINAZOLIN-3-YL]ACETAMIDE
2-(2-methylphenoxy)-N-[2-[(2-methylphenoxy)methyl]-4-oxoquinazolin-3-yl]acetamide
2-(2-methylphenoxy)-N-{2-[(2-methylphenoxy)methyl]-4-oxo(3-hydroquinazolin-3-yl)}acetamide
380650-89-5 [RN]
AC1LKGCB
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/15341133 [DBID]
ZINC00716034 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.620
    Molar Refractivity: 121.7±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.07
    ACD/LogD (pH 5.5): 3.04
    ACD/BCF (pH 5.5): 120.61
    ACD/KOC (pH 5.5): 1072.06
    ACD/LogD (pH 7.4): 3.04
    ACD/BCF (pH 7.4): 120.06
    ACD/KOC (pH 7.4): 1067.10
    Polar Surface Area: 80 Å2
    Polarizability: 48.3±0.5 10-24cm3
    Surface Tension: 47.2±7.0 dyne/cm
    Molar Volume: 346.7±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  653.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-015  (Modified Grain method)
    Subcooled liquid VP: 2.83E-012 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):  0.4744
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7797 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.503E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -13.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.413
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9162
   Biowin2 (Non-Linear Model)     :   0.9283
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9841  (months      )
   Biowin4 (Primary Survey Model) :   3.2453  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2677
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6446
 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):  3.77E-010 Pa (2.83E-012 mm Hg)
  Log Koa (Koawin est  ): 17.413
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.95E+003 
       Octanol/air (Koa) model:  6.35E+004 
   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 =  85.8935 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.494 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    :  2.861E+005
      Log Koc:  5.457 

 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 = 2.569 (BCF = 371.1)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.222E+011  hours   (3.009E+010 days)
    Half-Life from Model Lake : 7.879E+012  hours   (3.283E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       0.00461         2.99         1000       
   Water     8.41            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  4.61            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

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