Found 531 results

Search term: MF = 'C_{15}H_{11}F_{3}N_{4}O_{2}'
ChemSpider 2D Image | 2-[(7-Methyl[1,2,4]triazolo[4,3-a]pyrimidin-5-yl)oxy]-1-[4-(trifluoromethyl)phenyl]ethanone | C15H11F3N4O2

2-[(7-Methyl[1,2,4]triazolo[4,3-a]pyrimidin-5-yl)oxy]-1-[4-(trifluoromethyl)phenyl]ethanone

  • Molecular FormulaC15H11F3N4O2
  • Average mass336.269 Da
  • Monoisotopic mass336.083405 Da
  • ChemSpider ID2079811

More details:

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

2-[(7-Methyl[1,2,4]triazolo[4,3-a]pyrimidin-5-yl)oxy]-1-[4-(trifluormethyl)phenyl]ethanon [German] [ACD/IUPAC Name]
2-[(7-methyl[1,2,4]triazolo[4,3-a]pyrimidin-5-yl)oxy]-1-[4-(trifluoromethyl)phenyl]ethan-1-one
2-[(7-Methyl[1,2,4]triazolo[4,3-a]pyrimidin-5-yl)oxy]-1-[4-(trifluoromethyl)phenyl]ethanone [ACD/IUPAC Name]
2-[(7-Méthyl[1,2,4]triazolo[4,3-a]pyrimidin-5-yl)oxy]-1-[4-(trifluorométhyl)phényl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-[(7-methyl-1,2,4-triazolo[4,3-a]pyrimidin-5-yl)oxy]-1-[4-(trifluoromethyl)phenyl]- [ACD/Index Name]
2-[(7-METHYL-[1,2,4]TRIAZOLO[4,3-A]PYRIMIDIN-5-YL)OXY]-1-[4-(TRIFLUOROMETHYL)PHENYL]ETHANONE

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

Maybridge3_000452 [DBID]
ZINC00131994 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.605
Molar Refractivity: 79.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.09
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 48.00
ACD/KOC (pH 5.5): 555.97
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 48.00
ACD/KOC (pH 7.4): 555.98
Polar Surface Area: 69 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 44.5±7.0 dyne/cm
Molar Volume: 230.4±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-007  (Modified Grain method)
    Subcooled liquid VP: 3.69E-006 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):  30.36
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  714.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.589E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -9.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.919
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2604
   Biowin2 (Non-Linear Model)     :   0.0063
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7876  (months      )
   Biowin4 (Primary Survey Model) :   3.0745  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2170
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2962
 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):  0.000492 Pa (3.69E-006 mm Hg)
  Log Koa (Koawin est  ): 11.919
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0061 
       Octanol/air (Koa) model:  0.204 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.18 
       Mackay model           :  0.328 
       Octanol/air (Koa) model:  0.942 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.2034 E-12 cm3/molecule-sec
      Half-Life =     1.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.579 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.254 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6288
      Log Koc:  3.799 

 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 = 0.617 (BCF = 4.14)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.772E+007  hours   (2.405E+006 days)
    Half-Life from Model Lake : 6.297E+008  hours   (2.624E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       0.000126        25.2         1000       
   Water     11.9            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  0.188           1.3e+004     0          
     Persistence Time: 2.58e+003 hr

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