ChemSpider 2D Image | 2,2,2-Trifluoro-1-[2-phenyl-4-(trifluoromethyl)-2,3-dihydropyrido[3,2-h]quinazolin-6-yl]ethanone | C20H11F6N3O

2,2,2-Trifluoro-1-[2-phenyl-4-(trifluoromethyl)-2,3-dihydropyrido[3,2-h]quinazolin-6-yl]ethanone

  • Molecular FormulaC20H11F6N3O
  • Average mass423.311 Da
  • Monoisotopic mass423.080627 Da
  • ChemSpider ID9048829

More details:

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

2,2,2-Trifluor-1-[2-phenyl-4-(trifluormethyl)-2,3-dihydropyrido[3,2-h]chinazolin-6-yl]ethanon [German] [ACD/IUPAC Name]
2,2,2-Trifluoro-1-[2-phenyl-4-(trifluoromethyl)-2,3-dihydropyrido[3,2-h]quinazolin-6-yl]ethanone [ACD/IUPAC Name]
2,2,2-Trifluoro-1-[2-phényl-4-(trifluorométhyl)-2,3-dihydropyrido[3,2-h]quinazolin-6-yl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[2,3-dihydro-2-phenyl-4-(trifluoromethyl)pyrido[3,2-h]quinazolin-6-yl]-2,2,2-trifluoro- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 438.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.6±3.0 kJ/mol
Flash Point: 219.1±28.7 °C
Index of Refraction: 1.593
Molar Refractivity: 94.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.98
ACD/LogD (pH 5.5): 4.51
ACD/BCF (pH 5.5): 1577.99
ACD/KOC (pH 5.5): 6744.29
ACD/LogD (pH 7.4): 4.52
ACD/BCF (pH 7.4): 1601.71
ACD/KOC (pH 7.4): 6845.66
Polar Surface Area: 54 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 39.9±7.0 dyne/cm
Molar Volume: 279.8±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-008  (Modified Grain method)
    Subcooled liquid VP: 6.11E-007 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):  0.2609
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.44756 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.605E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -8.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.534
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3606
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0476  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6954  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2633
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6769
 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):  8.15E-005 Pa (6.11E-007 mm Hg)
  Log Koa (Koawin est  ): 13.534
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0368 
       Octanol/air (Koa) model:  8.39 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.571 
       Mackay model           :  0.747 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.5488 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.968 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   Fraction sorbed to airborne particulates (phi): 0.659 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.464E+006
      Log Koc:  6.392 

 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 = 2.838 (BCF = 689.4)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.227E+007  hours   (1.761E+006 days)
    Half-Life from Model Lake : 4.611E+008  hours   (1.921E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       0.000125        1.67         1000       
   Water     3.48            4.32e+003    1000       
   Soil      89.8            8.64e+003    1000       
   Sediment  6.74            3.89e+004    0          
     Persistence Time: 8.66e+003 hr

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