ChemSpider 2D Image | 3-(2-Amino-6-quinazolinyl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide | C23H17F3N4O

3-(2-Amino-6-quinazolinyl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

  • Molecular FormulaC23H17F3N4O
  • Average mass422.402 Da
  • Monoisotopic mass422.135437 Da
  • ChemSpider ID13122508

More details:

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

3-(2-Amino-6-chinazolinyl)-4-methyl-N-[3-(trifluormethyl)phenyl]benzamid [German] [ACD/IUPAC Name]
3-(2-Amino-6-quinazolinyl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide [ACD/IUPAC Name]
3-(2-Amino-6-quinazolinyl)-4-méthyl-N-[3-(trifluorométhyl)phényl]benzamide [French] [ACD/IUPAC Name]
3-(2-AMINOQUINAZOLIN-6-YL)-4-METHYL-N-[3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE
Benzamide, 3-(2-amino-6-quinazolinyl)-4-methyl-N-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
2-aminoquinazoline 5
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL385937/

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

242 [DBID]

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: 1.663
Molar Refractivity: 113.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.70
ACD/LogD (pH 5.5): 4.85
ACD/BCF (pH 5.5): 2705.29
ACD/KOC (pH 5.5): 9369.24
ACD/LogD (pH 7.4): 4.94
ACD/BCF (pH 7.4): 3347.60
ACD/KOC (pH 7.4): 11593.76
Polar Surface Area: 81 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 54.8±3.0 dyne/cm
Molar Volume: 306.2±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) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.21E-014  (Modified Grain method)
    Subcooled liquid VP: 2.8E-011 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):  0.1109
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00078462 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.97E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.112E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -11.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.652
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0571
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4887  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9924  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3916
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4311
 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):  3.73E-009 Pa (2.8E-011 mm Hg)
  Log Koa (Koawin est  ): 16.652
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  804 
       Octanol/air (Koa) model:  1.1E+004 
   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 =  26.5199 E-12 cm3/molecule-sec
      Half-Life =     0.403 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.840 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    :  3.155E+005
      Log Koc:  5.499 

 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 = 3.178 (BCF = 1508)
       log Kow used: 5.04 (estimated)

 Volatilization from Water:
    Henry LC:  5.97E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.016E+010  hours   (8.398E+008 days)
    Half-Life from Model Lake : 2.199E+011  hours   (9.162E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              78.93  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.25  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       0.0045          9.68         1000       
   Water     2.93            4.32e+003    1000       
   Soil      81.5            8.64e+003    1000       
   Sediment  15.5            3.89e+004    0          
     Persistence Time: 9.18e+003 hr

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