ChemSpider 2D Image | 2-(2-Isopropyl-5-methylphenoxy)-N-(2-methyl-4-oxo-3(4H)-quinazolinyl)acetamide | C21H23N3O3

2-(2-Isopropyl-5-methylphenoxy)-N-(2-methyl-4-oxo-3(4H)-quinazolinyl)acetamide

  • Molecular FormulaC21H23N3O3
  • Average mass365.426 Da
  • Monoisotopic mass365.173950 Da
  • ChemSpider ID1114448

More details:

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

2-(2-Isopropyl-5-methylphenoxy)-N-(2-methyl-4-oxo-3(4H)-chinazolinyl)acetamid [German] [ACD/IUPAC Name]
2-(2-Isopropyl-5-methylphenoxy)-N-(2-methyl-4-oxo-3(4H)-quinazolinyl)acetamide [ACD/IUPAC Name]
2-(2-Isopropyl-5-méthylphénoxy)-N-(2-méthyl-4-oxo-3(4H)-quinazolinyl)acétamide [French] [ACD/IUPAC Name]
2-(2-Isopropyl-5-methylphenoxy)-N-(2-methyl-4-oxoquinazolin-3(4H)-yl)acetamide
Acetamide, 2-[5-methyl-2-(1-methylethyl)phenoxy]-N-(2-methyl-4-oxo-3(4H)-quinazolinyl)- [ACD/Index Name]
496796-21-5 [RN]
N-(2-methyl-4-oxoquinazolin-3(4H)-yl)-2-[5-methyl-2-(propan-2-yl)phenoxy]acetamide
N-(2-methyl-4-oxoquinazolin-3-yl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide

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

MLS000534344 [DBID]
SMR000141776 [DBID]
ZINC01161447 [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: 1.604
    Molar Refractivity: 104.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.33
    ACD/LogD (pH 5.5): 2.49
    ACD/BCF (pH 5.5): 41.19
    ACD/KOC (pH 5.5): 438.21
    ACD/LogD (pH 7.4): 2.67
    ACD/BCF (pH 7.4): 63.18
    ACD/KOC (pH 7.4): 672.23
    Polar Surface Area: 71 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 42.9±7.0 dyne/cm
    Molar Volume: 302.8±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-012  (Modified Grain method)
    Subcooled liquid VP: 3.53E-010 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):  2.272
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  78.449 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.84E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.899E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -10.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.463
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8148
   Biowin2 (Non-Linear Model)     :   0.7724
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1838  (months      )
   Biowin4 (Primary Survey Model) :   3.2606  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4129
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3198
 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):  4.71E-008 Pa (3.53E-010 mm Hg)
  Log Koa (Koawin est  ): 14.463
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  63.7 
       Octanol/air (Koa) model:  71.3 
   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 =  96.0252 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.337 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    :  4.835E+004
      Log Koc:  4.684 

 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 = 2.313 (BCF = 205.7)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  6.84E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.636E+009  hours   (6.818E+007 days)
    Half-Life from Model Lake : 1.785E+010  hours   (7.438E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       0.0111          2.67         1000       
   Water     9.35            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  2.25            1.3e+004     0          
     Persistence Time: 2.61e+003 hr

    Click to predict properties on the Chemicalize site


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