ChemSpider 2D Image | 2-(4-Isopropoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-4-quinazolinamine | C24H20F3N3O

2-(4-Isopropoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-4-quinazolinamine

  • Molecular FormulaC24H20F3N3O
  • Average mass423.430 Da
  • Monoisotopic mass423.155853 Da
  • ChemSpider ID1452000

More details:

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

2-(4-Isopropoxyphenyl)-N-[3-(trifluormethyl)phenyl]-4-chinazolinamin [German] [ACD/IUPAC Name]
2-(4-Isopropoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-4-quinazolinamine [ACD/IUPAC Name]
2-(4-Isopropoxyphényl)-N-[3-(trifluorométhyl)phényl]-4-quinazolinamine [French] [ACD/IUPAC Name]
4-Quinazolinamine, 2-[4-(1-methylethoxy)phenyl]-N-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
[2-(4-Isopropoxy-phenyl)-quinazolin-4-yl]-(3-trifluoromethyl-phenyl)-amine
2-(4-Isopropoxyphenyl)-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine
2-(4-propan-2-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine
2-[4-(propan-2-yloxy)phenyl]-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine
836629-83-5 [RN]
AC1LYN0J
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 455.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.5±3.0 kJ/mol
    Flash Point: 229.1±28.7 °C
    Index of Refraction: 1.610
    Molar Refractivity: 115.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.34
    ACD/LogD (pH 5.5): 5.68
    ACD/BCF (pH 5.5): 9701.72
    ACD/KOC (pH 5.5): 18839.18
    ACD/LogD (pH 7.4): 6.10
    ACD/BCF (pH 7.4): 25188.22
    ACD/KOC (pH 7.4): 48911.46
    Polar Surface Area: 47 Å2
    Polarizability: 45.6±0.5 10-24cm3
    Surface Tension: 44.3±3.0 dyne/cm
    Molar Volume: 332.2±3.0 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) =  7.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.12E-011  (Modified Grain method)
    Subcooled liquid VP: 1.1E-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):  0.001747
       log Kow used: 7.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0044837 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.87E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.909E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.14  (KowWin est)
  Log Kaw used:  -9.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.941
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0763
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5574  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9312  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4092
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7339
 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):  1.47E-006 Pa (1.1E-008 mm Hg)
  Log Koa (Koawin est  ): 16.941
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05 
       Octanol/air (Koa) model:  2.14E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.4335 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.724 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.269E+006
      Log Koc:  6.103 

 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 = 4.618 (BCF = 4.146e+004)
       log Kow used: 7.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.87E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.113E+008  hours   (1.297E+007 days)
    Half-Life from Model Lake : 3.396E+009  hours   (1.415E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.90  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.12  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       0.000406        3.45         1000       
   Water     0.644           4.32e+003    1000       
   Soil      52.9            8.64e+003    1000       
   Sediment  46.4            3.89e+004    0          
     Persistence Time: 1.46e+004 hr

    Click to predict properties on the Chemicalize site


    Advertisement