ChemSpider 2D Image | 2-Methyl-3-{4-[3-(1-pyrrolidinyl)propoxy]phenyl}-5-(trifluoromethyl)-4(3H)-quinazolinone | C23H24F3N3O2

2-Methyl-3-{4-[3-(1-pyrrolidinyl)propoxy]phenyl}-5-(trifluoromethyl)-4(3H)-quinazolinone

  • Molecular FormulaC23H24F3N3O2
  • Average mass431.451 Da
  • Monoisotopic mass431.182068 Da
  • ChemSpider ID9872422

More details:






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

2-Methyl-3-{4-[3-(1-pyrrolidinyl)propoxy]phenyl}-5-(trifluormethyl)-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
2-Methyl-3-{4-[3-(1-pyrrolidinyl)propoxy]phenyl}-5-(trifluoromethyl)-4(3H)-quinazolinone [ACD/IUPAC Name]
2-Méthyl-3-{4-[3-(1-pyrrolidinyl)propoxy]phényl}-5-(trifluorométhyl)-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
4(3H)-Quinazolinone, 2-methyl-3-[4-[3-(1-pyrrolidinyl)propoxy]phenyl]-5-(trifluoromethyl)- [ACD/Index Name]
1167574-41-5 [RN]
2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one
MK 0249
MK0249
MK-0249

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 572.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.8±3.0 kJ/mol
Flash Point: 300.0±32.9 °C
Index of Refraction: 1.587
Molar Refractivity: 111.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 0.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.84
ACD/LogD (pH 7.4): 1.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.39
Polar Surface Area: 45 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 41.9±7.0 dyne/cm
Molar Volume: 331.8±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) =  5.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.36E-011  (Modified Grain method)
    Subcooled liquid VP: 8.2E-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):  0.0184
       log Kow used: 5.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.064479 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.72E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.962E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.88  (KowWin est)
  Log Kaw used:  -10.448  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.328
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1585
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3656  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9454  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0028
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7783
 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):  1.09E-006 Pa (8.2E-009 mm Hg)
  Log Koa (Koawin est  ): 16.328
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.74 
       Octanol/air (Koa) model:  5.22E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.7946 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.503E+005
      Log Koc:  5.398 

 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 = 3.831 (BCF = 6774)
       log Kow used: 5.88 (estimated)

 Volatilization from Water:
    Henry LC:  8.72E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.395E+009  hours   (5.811E+007 days)
    Half-Life from Model Lake : 1.521E+010  hours   (6.339E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              91.57  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.80  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       0.00015         5.26         1000       
   Water     1.35            4.32e+003    1000       
   Soil      62.6            8.64e+003    1000       
   Sediment  36              3.89e+004    0          
     Persistence Time: 1.25e+004 hr




                    

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