ChemSpider 2D Image | 3,4-Dihydro-1(2H)-quinolinyl[5-(2-furyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone | C21H15F3N4O2

3,4-Dihydro-1(2H)-quinolinyl[5-(2-furyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

  • Molecular FormulaC21H15F3N4O2
  • Average mass412.365 Da
  • Monoisotopic mass412.114716 Da
  • ChemSpider ID946418

More details:

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

3,4-Dihydro-1(2H)-chinolinyl[5-(2-furyl)-7-(trifluormethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanon [German] [ACD/IUPAC Name]
3,4-Dihydro-1(2H)-quinoléinyl[5-(2-furyl)-7-(trifluorométhyl)pyrazolo[1,5-a]pyrimidin-3-yl]méthanone [French] [ACD/IUPAC Name]
3,4-Dihydro-1(2H)-quinolinyl[5-(2-furyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone [ACD/IUPAC Name]
3,4-Dihydroquinolin-1(2H)-yl[5-(2-furyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
Methanone, (3,4-dihydro-1(2H)-quinolinyl)[5-(2-furanyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]- [ACD/Index Name]
(3,4-Dihydro-2H-quinolin-1-yl)-(5-furan-2-yl-7-trifluoromethyl-pyrazolo[1,5-a]pyrimidin-3-yl)-methanone
1-{[5-(2-furyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}-1,2,3,4-tetrahydroquinoline
3,4-DIHYDRO-2H-QUINOLIN-1-YL-[5-(FURAN-2-YL)-7-(TRIFLUOROMETHYL)PYRAZOLO[1,5-A]PYRIMIDIN-3-YL]METHANONE
3,4-dihydroquinolin-1(2H)-yl[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
5-(2-furyl)-7-(trifluoromethyl)(8-hydropyrazolo[1,5-a]pyrimidin-3-yl) 1,2,3,4-tetrahydroquinolyl ketone

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

BAS 00924024 [DBID]
MLS000109326 [DBID]
SMR000105270 [DBID]
ZINC00845068 [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: 1.667
Molar Refractivity: 103.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 121.03
ACD/KOC (pH 5.5): 1077.83
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 121.04
ACD/KOC (pH 7.4): 1077.86
Polar Surface Area: 64 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 50.9±7.0 dyne/cm
Molar Volume: 276.7±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.65E-011  (Modified Grain method)
    Subcooled liquid VP: 6.34E-009 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):  0.5556
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3917 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.541E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -12.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.414
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2956
   Biowin2 (Non-Linear Model)     :   0.0052
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6459  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1153  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2782
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9525
 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):  8.45E-007 Pa (6.34E-009 mm Hg)
  Log Koa (Koawin est  ): 16.414
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.55 
       Octanol/air (Koa) model:  6.37E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.0933 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.322 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.844E+004
      Log Koc:  4.266 

 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 = 2.604 (BCF = 401.8)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.462E+010  hours   (2.692E+009 days)
    Half-Life from Model Lake : 7.049E+011  hours   (2.937E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       6.24e-006       2.64         1000       
   Water     3.78            4.32e+003    1000       
   Soil      92.8            8.64e+003    1000       
   Sediment  3.43            3.89e+004    0          
     Persistence Time: 8.36e+003 hr

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