ChemSpider 2D Image | 4-{[4-(4-Methyl-1-piperazinyl)-2-quinazolinyl]amino}phenol | C19H21N5O

4-{[4-(4-Methyl-1-piperazinyl)-2-quinazolinyl]amino}phenol

  • Molecular FormulaC19H21N5O
  • Average mass335.403 Da
  • Monoisotopic mass335.174622 Da
  • ChemSpider ID672951

More details:

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

4-{[4-(4-Methyl-1-piperazinyl)-2-chinazolinyl]amino}phenol [German] [ACD/IUPAC Name]
4-{[4-(4-Methyl-1-piperazinyl)-2-quinazolinyl]amino}phenol [ACD/IUPAC Name]
4-{[4-(4-Méthyl-1-pipérazinyl)-2-quinazolinyl]amino}phénol [French] [ACD/IUPAC Name]
Phenol, 4-[[4-(4-methyl-1-piperazinyl)-2-quinazolinyl]amino]- [ACD/Index Name]
4-[[4-(4-methylpiperazin-1-yl)quinazolin-2-yl]amino]phenol
4-[4-(4-Methyl-piperazin-1-yl)-quinazolin-2-ylamino]-phenol
4-{[(2E)-4-(4-methylpiperazin-1-yl)quinazolin-2(1H)-ylidene]amino}phenol
4-{[4-(4-methylpiperazin-1-yl)quinazolin-2-yl]amino}phenol
690696-36-7 [RN]
MMV000986

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

BAS 04913630 [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: 577.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.7±3.0 kJ/mol
    Flash Point: 303.1±32.9 °C
    Index of Refraction: 1.703
    Molar Refractivity: 100.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.55
    ACD/LogD (pH 5.5): -0.67
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.46
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.30
    Polar Surface Area: 65 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 67.4±3.0 dyne/cm
    Molar Volume: 257.8±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-011  (Modified Grain method)
    Subcooled liquid VP: 3.02E-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):  139.7
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5898 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.46E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.319E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -14.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.623
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0594
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8698  (months      )
   Biowin4 (Primary Survey Model) :   2.7191  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4038
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8338
 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):  4.03E-007 Pa (3.02E-009 mm Hg)
  Log Koa (Koawin est  ): 17.623
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.45 
       Octanol/air (Koa) model:  1.03E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 411.0336 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.736 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.499E+004
      Log Koc:  4.740 

 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 = 1.773 (BCF = 59.28)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  9.46E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.133E+013  hours   (4.723E+011 days)
    Half-Life from Model Lake : 1.237E+014  hours   (5.152E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       1.94e-007       0.624        1000       
   Water     9.89            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.412           1.3e+004     0          
     Persistence Time: 2.76e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement