ChemSpider 2D Image | N-{4-[(6-Chloro-4-phenyl-2-quinazolinyl)amino]phenyl}acetamide | C22H17ClN4O

N-{4-[(6-Chloro-4-phenyl-2-quinazolinyl)amino]phenyl}acetamide

  • Molecular FormulaC22H17ClN4O
  • Average mass388.850 Da
  • Monoisotopic mass388.109100 Da
  • ChemSpider ID945820

More details:

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

Acetamide, N-[4-[(6-chloro-4-phenyl-2-quinazolinyl)amino]phenyl]- [ACD/Index Name]
N-{4-[(6-Chlor-4-phenyl-2-chinazolinyl)amino]phenyl}acetamid [German] [ACD/IUPAC Name]
N-{4-[(6-Chloro-4-phenyl-2-quinazolinyl)amino]phenyl}acetamide [ACD/IUPAC Name]
N-{4-[(6-Chloro-4-phényl-2-quinazolinyl)amino]phényl}acétamide [French] [ACD/IUPAC Name]
N-{4-[(6-chloro-4-phenylquinazolin-2-yl)amino]phenyl}acetamide
330189-47-4 [RN]
AC1LLHB1
AGN-PC-0K0NRA
MFCD01543130
MolPort-001-902-913
More...

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

AG-690/12413398 [DBID]
BAS 00899684 [DBID]
EU-0041521 [DBID]
ZINC00843948 [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: 1.723
    Molar Refractivity: 113.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.53
    ACD/LogD (pH 5.5): 4.38
    ACD/BCF (pH 5.5): 1150.86
    ACD/KOC (pH 5.5): 4900.89
    ACD/LogD (pH 7.4): 4.52
    ACD/BCF (pH 7.4): 1614.31
    ACD/KOC (pH 7.4): 6874.48
    Polar Surface Area: 67 Å2
    Polarizability: 45.0±0.5 10-24cm3
    Surface Tension: 62.7±3.0 dyne/cm
    Molar Volume: 286.4±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.38E-014  (Modified Grain method)
    Subcooled liquid VP: 3.92E-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):  0.2934
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.074549 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.636E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -12.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.071
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4845
   Biowin2 (Non-Linear Model)     :   0.1251
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9661  (months      )
   Biowin4 (Primary Survey Model) :   3.2233  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3706
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4184
 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):  5.23E-009 Pa (3.92E-011 mm Hg)
  Log Koa (Koawin est  ): 17.071
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  574 
       Octanol/air (Koa) model:  2.89E+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 =  89.1834 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.439 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    :  1.955E+005
      Log Koc:  5.291 

 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 = 2.985 (BCF = 967.1)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.02E+010  hours   (3.758E+009 days)
    Half-Life from Model Lake :  9.84E+011  hours   (4.1E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              69.95  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.33  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       0.00211         2.88         1000       
   Water     7.01            1.44e+003    1000       
   Soil      79.6            2.88e+003    1000       
   Sediment  13.4            1.3e+004     0          
     Persistence Time: 3.22e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement