ChemSpider 2D Image | [3-(2-Methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl][2-methyl-7-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-4(5H)-yl]methanone | C19H19F3N4O3

[3-(2-Methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl][2-methyl-7-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-4(5H)-yl]methanone

  • Molecular FormulaC19H19F3N4O3
  • Average mass408.374 Da
  • Monoisotopic mass408.140930 Da
  • ChemSpider ID12428988

More details:

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

[3-(2-Methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl][2-methyl-7-(trifluormethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-4(5H)-yl]methanon [German] [ACD/IUPAC Name]
[3-(2-Methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl][2-methyl-7-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-4(5H)-yl]methanone [ACD/IUPAC Name]
[3-(2-Méthoxyphényl)-4,5-dihydro-1,2-oxazol-5-yl][2-méthyl-7-(trifluorométhyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-4(5H)-yl]méthanone [French] [ACD/IUPAC Name]
Methanone, [4,5-dihydro-3-(2-methoxyphenyl)-5-isoxazolyl][6,7-dihydro-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-4(5H)-yl]- [ACD/Index Name]
[3-(2-Methoxy-phenyl)-4,5-dihydro-isoxazol-5-yl]-(2-methyl-7-trifluoromethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-methanone
3-(2-methoxyphenyl)(4,5-dihydroisoxazol-5-yl) 2-methyl-7-(trifluoromethyl)(5H,6H,7H-pyrazolo[5,1-b]1,3-diazaperhydroin-4-yl) ketone
4-{[3-(2-methoxyphenyl)-4,5-dihydro-5-isoxazolyl]carbonyl}-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

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

Density: 1.5±0.1 g/cm3
Boiling Point: 601.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.5±3.0 kJ/mol
Flash Point: 317.4±34.3 °C
Index of Refraction: 1.618
Molar Refractivity: 97.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 35.39
ACD/KOC (pH 5.5): 446.95
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 35.40
ACD/KOC (pH 7.4): 447.12
Polar Surface Area: 69 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 45.3±7.0 dyne/cm
Molar Volume: 277.8±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.4E-010  (Modified Grain method)
    Subcooled liquid VP: 7.46E-008 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):  2.922
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.081601 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.75E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.729E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -9.712  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.192
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4294
   Biowin2 (Non-Linear Model)     :   0.0501
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5966  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1982  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0382
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7634
 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):  9.95E-006 Pa (7.46E-008 mm Hg)
  Log Koa (Koawin est  ): 13.192
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.302 
       Octanol/air (Koa) model:  3.82 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.916 
       Mackay model           :  0.96 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.3318 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.610 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.938 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.323E+004
      Log Koc:  4.636 

 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 = 1.976 (BCF = 94.7)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  4.75E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.491E+008  hours   (1.038E+007 days)
    Half-Life from Model Lake : 2.717E+009  hours   (1.132E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       0.000145        1.22         1000       
   Water     4.89            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.503           3.89e+004    0          
     Persistence Time: 7.49e+003 hr

Click to predict properties on the Chemicalize site


Advertisement