ChemSpider 2D Image | 2-(3-Ethyl-2,4-dioxo-3,4-dihydro-1(2H)-quinazolinyl)-N-[2-(trifluoromethyl)phenyl]acetamide | C19H16F3N3O3

2-(3-Ethyl-2,4-dioxo-3,4-dihydro-1(2H)-quinazolinyl)-N-[2-(trifluoromethyl)phenyl]acetamide

  • Molecular FormulaC19H16F3N3O3
  • Average mass391.344 Da
  • Monoisotopic mass391.114380 Da
  • ChemSpider ID5002599

More details:

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

1(2H)-Quinazolineacetamide, 3-ethyl-3,4-dihydro-2,4-dioxo-N-[2-(trifluoromethyl)phenyl]- [ACD/Index Name]
2-(3-Ethyl-2,4-dioxo-3,4-dihydro-1(2H)-chinazolinyl)-N-[2-(trifluormethyl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-(3-Ethyl-2,4-dioxo-3,4-dihydro-1(2H)-quinazolinyl)-N-[2-(trifluoromethyl)phenyl]acetamide [ACD/IUPAC Name]
2-(3-Éthyl-2,4-dioxo-3,4-dihydro-1(2H)-quinazolinyl)-N-[2-(trifluorométhyl)phényl]acétamide [French] [ACD/IUPAC Name]
2-(3-Ethyl-2,4-dioxo-3,4-dihydro-2H-quinazolin-1-yl)-N-(2-trifluoromethyl-phenyl)-acetamide
2-(3-ethyl-2,4-dioxo-3,4-dihydroquinazolin-1(2H)-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
2-(3-ethyl-2,4-dioxoquinazolin-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
879060-85-2 [RN]

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

ASN 15431779 [DBID]
ZINC04999873 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.584
    Molar Refractivity: 94.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.83
    ACD/LogD (pH 5.5): 2.95
    ACD/BCF (pH 5.5): 103.77
    ACD/KOC (pH 5.5): 965.42
    ACD/LogD (pH 7.4): 2.95
    ACD/BCF (pH 7.4): 103.77
    ACD/KOC (pH 7.4): 965.41
    Polar Surface Area: 70 Å2
    Polarizability: 37.3±0.5 10-24cm3
    Surface Tension: 49.4±3.0 dyne/cm
    Molar Volume: 281.0±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.41E-013  (Modified Grain method)
    Subcooled liquid VP: 1.39E-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):  70.41
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.069258 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.64E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.225E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -11.722  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.702
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2510
   Biowin2 (Non-Linear Model)     :   0.0040
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7672  (months      )
   Biowin4 (Primary Survey Model) :   3.2141  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1084
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5228
 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):  1.85E-008 Pa (1.39E-010 mm Hg)
  Log Koa (Koawin est  ): 13.702
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  162 
       Octanol/air (Koa) model:  12.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.6833 E-12 cm3/molecule-sec
      Half-Life =     0.517 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.206 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    :  5036
      Log Koc:  3.702 

 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 = 0.825 (BCF = 6.69)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  4.64E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.496E+010  hours   (1.04E+009 days)
    Half-Life from Model Lake : 2.723E+011  hours   (1.135E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       0.00366         12.4         1000       
   Water     23.6            1.44e+003    1000       
   Soil      76.3            2.88e+003    1000       
   Sediment  0.0912          1.3e+004     0          
     Persistence Time: 1.87e+003 hr

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