ChemSpider 2D Image | 2-({4-[5-(Trifluoromethyl)-2-pyridinyl]-1-piperazinyl}methyl)-4(1H)-quinazolinone | C19H18F3N5O

2-({4-[5-(Trifluoromethyl)-2-pyridinyl]-1-piperazinyl}methyl)-4(1H)-quinazolinone

  • Molecular FormulaC19H18F3N5O
  • Average mass389.374 Da
  • Monoisotopic mass389.146332 Da
  • ChemSpider ID10965952

More details:

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

2-({4-[5-(Trifluormethyl)-2-pyridinyl]-1-piperazinyl}methyl)-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
2-({4-[5-(Trifluoromethyl)-2-pyridinyl]-1-piperazinyl}methyl)-4(1H)-quinazolinone [ACD/IUPAC Name]
2-({4-[5-(Trifluorométhyl)-2-pyridinyl]-1-pipérazinyl}méthyl)-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
4(3H)-Quinazolinone, 2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-piperazinyl]methyl]- [ACD/Index Name]
2-({4-[5-(TRIFLUOROMETHYL)PYRIDIN-2-YL]PIPERAZIN-1-YL}METHYL)-3H-QUINAZOLIN-4-ONE

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.642
Molar Refractivity: 98.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 12.91
ACD/KOC (pH 5.5): 151.26
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 44.69
ACD/KOC (pH 7.4): 523.53
Polar Surface Area: 61 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 48.9±7.0 dyne/cm
Molar Volume: 271.3±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02E-013  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  4.458
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7515.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.471E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -16.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.519
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3132
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0477  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6222  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2848
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3625
 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):  1.36E-008 Pa (1.02E-010 mm Hg)
  Log Koa (Koawin est  ): 19.519
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  221 
       Octanol/air (Koa) model:  8.11E+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 =  60.1289 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.135 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    :  1.06E+005
      Log Koc:  5.025 

 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 = 1.917 (BCF = 82.62)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.211E+014  hours   (2.588E+013 days)
    Half-Life from Model Lake : 6.776E+015  hours   (2.823E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       5.2e-008        4.27         1000       
   Water     5.07            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.417           3.89e+004    0          
     Persistence Time: 7.42e+003 hr

Click to predict properties on the Chemicalize site


Advertisement