ChemSpider 2D Image | {4-[(6-Chloro-4-phenyl-2-quinazolinyl)amino]phenyl}(4-methyl-1-piperazinyl)methanone | C26H24ClN5O

{4-[(6-Chloro-4-phenyl-2-quinazolinyl)amino]phenyl}(4-methyl-1-piperazinyl)methanone

  • Molecular FormulaC26H24ClN5O
  • Average mass457.955 Da
  • Monoisotopic mass457.166931 Da
  • ChemSpider ID3618827

More details:

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

{4-[(6-Chlor-4-phenyl-2-chinazolinyl)amino]phenyl}(4-methyl-1-piperazinyl)methanon [German] [ACD/IUPAC Name]
{4-[(6-Chloro-4-phenyl-2-quinazolinyl)amino]phenyl}(4-methyl-1-piperazinyl)methanone [ACD/IUPAC Name]
{4-[(6-Chloro-4-phényl-2-quinazolinyl)amino]phényl}(4-méthyl-1-pipérazinyl)méthanone [French] [ACD/IUPAC Name]
{4-[(6-Chloro-4-phenylquinazolin-2-yl)amino]phenyl}(4-methylpiperazin-1-yl)methanone
Methanone, [4-[(6-chloro-4-phenyl-2-quinazolinyl)amino]phenyl](4-methyl-1-piperazinyl)- [ACD/Index Name]
(4-{[(2Z)-6-chloro-4-phenylquinazolin-2(1H)-ylidene]amino}phenyl)(4-methylpiperazin-1-yl)methanone
[4-(6-Chloro-4-phenyl-quinazolin-2-ylamino)-phenyl]-(4-methyl-piperazin-1-yl)-methanone
[4-[(6-chloro-4-phenylquinazolin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone
362490-50-4 [RN]
4-[(6-chloro-4-phenylquinazolin-2-yl)amino]phenyl 4-methylpiperazinyl ketone

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

MLS000588354 [DBID]
SMR000212156 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 666.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.9±3.0 kJ/mol
    Flash Point: 356.6±34.3 °C
    Index of Refraction: 1.685
    Molar Refractivity: 132.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.63
    ACD/LogD (pH 5.5): 3.26
    ACD/BCF (pH 5.5): 84.25
    ACD/KOC (pH 5.5): 346.44
    ACD/LogD (pH 7.4): 4.51
    ACD/BCF (pH 7.4): 1504.06
    ACD/KOC (pH 7.4): 6184.94
    Polar Surface Area: 61 Å2
    Polarizability: 52.7±0.5 10-24cm3
    Surface Tension: 61.3±3.0 dyne/cm
    Molar Volume: 349.4±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  637.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-014  (Modified Grain method)
    Subcooled liquid VP: 7.69E-012 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):  0.5093
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.5271 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.45E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.514E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -15.579  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.579
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2463
   Biowin2 (Non-Linear Model)     :   0.0058
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5586  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8356  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5821
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9733
 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):  1.03E-009 Pa (7.69E-012 mm Hg)
  Log Koa (Koawin est  ): 19.579
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.93E+003 
       Octanol/air (Koa) model:  9.31E+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 = 259.0671 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.726 Min
   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    :  3.996E+005
      Log Koc:  5.602 

 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 = 2.380 (BCF = 239.8)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  6.45E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.943E+014  hours   (8.094E+012 days)
    Half-Life from Model Lake : 2.119E+015  hours   (8.83E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       2.47e-006       0.991        1000       
   Water     4.05            4.32e+003    1000       
   Soil      94.2            8.64e+003    1000       
   Sediment  1.74            3.89e+004    0          
     Persistence Time: 8.11e+003 hr

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