ChemSpider 2D Image | MFCD02643696 | C18H17N3O4

MFCD02643696

  • Molecular FormulaC18H17N3O4
  • Average mass339.345 Da
  • Monoisotopic mass339.121918 Da
  • ChemSpider ID621218

More details:

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

3(4H)-Quinazolineacetamide, N-(2,4-dimethoxyphenyl)-4-oxo- [ACD/Index Name]
MFCD02643696
N-(2,4-Dimethoxyphenyl)-2-(4-oxo-3(4H)-chinazolinyl)acetamid [German] [ACD/IUPAC Name]
N-(2,4-Dimethoxyphenyl)-2-(4-oxo-3(4H)-quinazolinyl)acetamide [ACD/IUPAC Name]
N-(2,4-Diméthoxyphényl)-2-(4-oxo-3(4H)-quinazolinyl)acétamide [French] [ACD/IUPAC Name]
361190-29-6 [RN]
AC1LEHBS
AC1Q4D45
AGN-PC-0JVAY1
AKOS000471759
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00104795 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.618
    Molar Refractivity: 92.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.49
    ACD/LogD (pH 5.5): 1.68
    ACD/BCF (pH 5.5): 11.09
    ACD/KOC (pH 5.5): 194.78
    ACD/LogD (pH 7.4): 1.68
    ACD/BCF (pH 7.4): 11.10
    ACD/KOC (pH 7.4): 194.90
    Polar Surface Area: 80 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 48.4±7.0 dyne/cm
    Molar Volume: 262.8±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) =  0.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4E-012  (Modified Grain method)
    Subcooled liquid VP: 8.49E-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):  1845
       log Kow used: 0.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  125.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.44E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.681E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.69  (KowWin est)
  Log Kaw used:  -12.517  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.207
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2701
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2246  (months      )
   Biowin4 (Primary Survey Model) :   3.9232  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4665
   Biowin6 (MITI Non-Linear Model):   0.1579
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7054
 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):  1.13E-007 Pa (8.49E-010 mm Hg)
  Log Koa (Koawin est  ): 13.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.5 
       Octanol/air (Koa) model:  3.95 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.6665 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.841 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  554.4
      Log Koc:  2.744 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.69 (estimated)

 Volatilization from Water:
    Henry LC:  7.44E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.45E+011  hours   (6.04E+009 days)
    Half-Life from Model Lake : 1.581E+012  hours   (6.589E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000138        1.68         1000       
   Water     46.2            1.44e+003    1000       
   Soil      53.7            2.88e+003    1000       
   Sediment  0.0942          1.3e+004     0          
     Persistence Time: 1.23e+003 hr

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