ChemSpider 2D Image | [1-(4-Methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)-1H-1,2,3-triazol-4-yl][3-(trifluoromethyl)phenyl]methanone | C18H14F3N5O

[1-(4-Methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)-1H-1,2,3-triazol-4-yl][3-(trifluoromethyl)phenyl]methanone

  • Molecular FormulaC18H14F3N5O
  • Average mass373.332 Da
  • Monoisotopic mass373.115051 Da
  • ChemSpider ID2046929

More details:

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

[1-(4-Methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)-1H-1,2,3-triazol-4-yl][3-(trifluormethyl)phenyl]methanon [German] [ACD/IUPAC Name]
[1-(4-Methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)-1H-1,2,3-triazol-4-yl][3-(trifluoromethyl)phenyl]methanone [ACD/IUPAC Name]
[1-(4-Méthyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)-1H-1,2,3-triazol-4-yl][3-(trifluorométhyl)phényl]méthanone [French] [ACD/IUPAC Name]
Methanone, [1-(6,7-dihydro-4-methyl-5H-cyclopenta[d]pyrimidin-2-yl)-1H-1,2,3-triazol-4-yl][3-(trifluoromethyl)phenyl]- [ACD/Index Name]
1-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}-4-[3-(trifluoromethyl)benzoyl]-1,2,3-triazole
1-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}-4-[3-(trifluoromethyl)benzoyl]-1H-1,2,3-triazole
860648-94-8 [RN]
MFCD05974913 [MDL number]

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

ZINC04038251 [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: 564.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.8±3.0 kJ/mol
    Flash Point: 294.9±32.9 °C
    Index of Refraction: 1.666
    Molar Refractivity: 92.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.51
    ACD/LogD (pH 5.5): 2.93
    ACD/BCF (pH 5.5): 99.76
    ACD/KOC (pH 5.5): 938.54
    ACD/LogD (pH 7.4): 2.93
    ACD/BCF (pH 7.4): 99.76
    ACD/KOC (pH 7.4): 938.54
    Polar Surface Area: 74 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 49.0±7.0 dyne/cm
    Molar Volume: 248.3±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-009  (Modified Grain method)
    Subcooled liquid VP: 2.24E-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):  23.78
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  123.99 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.29E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.416E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -12.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.186
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2202
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6141  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8069  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2378
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7683
 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):  2.99E-005 Pa (2.24E-007 mm Hg)
  Log Koa (Koawin est  ): 15.186
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.1 
       Octanol/air (Koa) model:  377 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.784 
       Mackay model           :  0.889 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.1171 E-12 cm3/molecule-sec
      Half-Life =     1.749 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.982 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.837 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.699E+005
      Log Koc:  5.230 

 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 = 0.510 (BCF = 3.238)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  7.29E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.552E+011  hours   (6.466E+009 days)
    Half-Life from Model Lake : 1.693E+012  hours   (7.054E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       1.15e-007       42           1000       
   Water     9.98            4.32e+003    1000       
   Soil      89.9            8.64e+003    1000       
   Sediment  0.126           3.89e+004    0          
     Persistence Time: 5.32e+003 hr

    Click to predict properties on the Chemicalize site


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