Found 249 results

Search term: MF = 'C_{23}H_{20}F_{3}N_{5}O'
ChemSpider 2D Image | 2-(6-Benzyl-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide | C23H20F3N5O

2-(6-Benzyl-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide

  • Molecular FormulaC23H20F3N5O
  • Average mass439.433 Da
  • Monoisotopic mass439.161987 Da
  • ChemSpider ID17488249

More details:

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

[1,2,4]Triazolo[1,5-a]pyrimidine-2-acetamide, 5,7-dimethyl-6-(phenylmethyl)-N-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
2-(6-Benzyl-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[3-(trifluormethyl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-(6-Benzyl-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide [ACD/IUPAC Name]
2-(6-Benzyl-5,7-diméthyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[3-(trifluorométhyl)phényl]acétamide [French] [ACD/IUPAC Name]
2-(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
921110-12-5 [RN]

    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: 1.620
    Molar Refractivity: 115.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.60
    ACD/LogD (pH 5.5): 4.91
    ACD/BCF (pH 5.5): 3171.51
    ACD/KOC (pH 5.5): 11163.28
    ACD/LogD (pH 7.4): 4.91
    ACD/BCF (pH 7.4): 3171.68
    ACD/KOC (pH 7.4): 11163.88
    Polar Surface Area: 72 Å2
    Polarizability: 45.6±0.5 10-24cm3
    Surface Tension: 43.7±7.0 dyne/cm
    Molar Volume: 327.7±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) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.87E-013  (Modified Grain method)
    Subcooled liquid VP: 2E-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):  0.086
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20811 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.32E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.619E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -13.867  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.907
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5748
   Biowin2 (Non-Linear Model)     :   0.1089
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3835  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8755  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3709
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3596
 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):  2.67E-008 Pa (2E-010 mm Hg)
  Log Koa (Koawin est  ): 18.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  112 
       Octanol/air (Koa) model:  1.98E+006 
   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 =  18.3187 E-12 cm3/molecule-sec
      Half-Life =     0.584 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.007 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    :  1.424E+006
      Log Koc:  6.154 

 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 = 3.182 (BCF = 1520)
       log Kow used: 5.04 (estimated)

 Volatilization from Water:
    Henry LC:  3.32E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.697E+012  hours   (1.54E+011 days)
    Half-Life from Model Lake : 4.033E+013  hours   (1.68E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              78.93  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.25  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       3.56e-006       14           1000       
   Water     2.83            4.32e+003    1000       
   Soil      82.1            8.64e+003    1000       
   Sediment  15              3.89e+004    0          
     Persistence Time: 9.57e+003 hr

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