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ChemSpider 2D Image | 3-{[6-Bromo-4-(2-chlorophenyl)-2-quinazolinyl]amino}-1-propanol | C17H15BrClN3O

3-{[6-Bromo-4-(2-chlorophenyl)-2-quinazolinyl]amino}-1-propanol

  • Molecular FormulaC17H15BrClN3O
  • Average mass392.677 Da
  • Monoisotopic mass391.008698 Da
  • ChemSpider ID1291543

More details:

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

1-Propanol, 3-[[6-bromo-4-(2-chlorophenyl)-2-quinazolinyl]amino]- [ACD/Index Name]
3-{[6-Brom-4-(2-chlorphenyl)-2-chinazolinyl]amino}-1-propanol [German] [ACD/IUPAC Name]
3-{[6-Bromo-4-(2-chlorophenyl)-2-quinazolinyl]amino}-1-propanol [ACD/IUPAC Name]
3-{[6-Bromo-4-(2-chlorophényl)-2-quinazolinyl]amino}-1-propanol [French] [ACD/IUPAC Name]
3-[[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]amino]propan-1-ol
3-[6-Bromo-4-(2-chloro-phenyl)-quinazolin-2-ylamino]-propan-1-ol
3-{[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]amino}propan-1-ol
451461-20-4 [RN]

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

EU-0042255 [DBID]
ZINC01814341 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 553.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.8±3.0 kJ/mol
    Flash Point: 288.5±32.9 °C
    Index of Refraction: 1.699
    Molar Refractivity: 97.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.40
    ACD/LogD (pH 5.5): 4.59
    ACD/BCF (pH 5.5): 1778.81
    ACD/KOC (pH 5.5): 7204.29
    ACD/LogD (pH 7.4): 4.63
    ACD/BCF (pH 7.4): 1933.80
    ACD/KOC (pH 7.4): 7831.99
    Polar Surface Area: 58 Å2
    Polarizability: 38.8±0.5 10-24cm3
    Surface Tension: 63.2±3.0 dyne/cm
    Molar Volume: 253.4±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.04E-013  (Modified Grain method)
    Subcooled liquid VP: 6.11E-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):  0.5721
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8402 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.552E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -10.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.748
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1928
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0138  (months      )
   Biowin4 (Primary Survey Model) :   2.9834  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0739
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3013
 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):  8.15E-009 Pa (6.11E-011 mm Hg)
  Log Koa (Koawin est  ): 14.748
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  368 
       Octanol/air (Koa) model:  137 
   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 =  21.8124 E-12 cm3/molecule-sec
      Half-Life =     0.490 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.884 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    :  9175
      Log Koc:  3.963 

 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 = 2.053 (BCF = 112.9)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.009E+009  hours   (4.204E+007 days)
    Half-Life from Model Lake : 1.101E+010  hours   (4.586E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       0.0638          11.8         1000       
   Water     8.87            1.44e+003    1000       
   Soil      83.8            2.88e+003    1000       
   Sediment  7.26            1.3e+004     0          
     Persistence Time: 2.62e+003 hr

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