ChemSpider 2D Image | 2-[(6-Bromo-4-phenyl-2-quinazolinyl)amino]ethanol | C16H14BrN3O

2-[(6-Bromo-4-phenyl-2-quinazolinyl)amino]ethanol

  • Molecular FormulaC16H14BrN3O
  • Average mass344.206 Da
  • Monoisotopic mass343.032013 Da
  • ChemSpider ID1473859

More details:

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

2-[(6-Brom-4-phenyl-2-chinazolinyl)amino]ethanol [German] [ACD/IUPAC Name]
2-[(6-Bromo-4-phenyl-2-quinazolinyl)amino]ethanol [ACD/IUPAC Name]
2-[(6-Bromo-4-phényl-2-quinazolinyl)amino]éthanol [French] [ACD/IUPAC Name]
2-[(6-bromo-4-phenylquinazolin-2-yl)amino]ethanol
Ethanol, 2-[(6-bromo-4-phenyl-2-quinazolinyl)amino]- [ACD/Index Name]
2-(6-Bromo-4-phenyl-quinazolin-2-ylamino)-ethanol
2-[(6-BROMO-4-PHENYLQUINAZOLIN-2-YL)AMINO]ETHAN-1-OL
312623-43-1 [RN]

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

BAS 01855506 [DBID]
ChemDiv1_003800 [DBID]
ZINC02297019 [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: 531.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.9±3.0 kJ/mol
    Flash Point: 275.2±32.9 °C
    Index of Refraction: 1.715
    Molar Refractivity: 88.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.70
    ACD/LogD (pH 5.5): 3.89
    ACD/BCF (pH 5.5): 506.74
    ACD/KOC (pH 5.5): 2806.70
    ACD/LogD (pH 7.4): 4.00
    ACD/BCF (pH 7.4): 641.33
    ACD/KOC (pH 7.4): 3552.15
    Polar Surface Area: 58 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 65.0±3.0 dyne/cm
    Molar Volume: 224.9±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.25E-012  (Modified Grain method)
    Subcooled liquid VP: 5.14E-010 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):  10.54
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  86.722 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.686E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -10.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.604
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5264
   Biowin2 (Non-Linear Model)     :   0.0726
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3495  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2236  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0229
   Biowin6 (MITI Non-Linear Model):   0.0132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1978
 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):  6.85E-008 Pa (5.14E-010 mm Hg)
  Log Koa (Koawin est  ): 13.604
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  43.8 
       Octanol/air (Koa) model:  9.86 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.7977 E-12 cm3/molecule-sec
      Half-Life =     0.469 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.630 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    :  3009
      Log Koc:  3.478 

 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 = 1.178 (BCF = 15.07)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.364E+008  hours   (3.902E+007 days)
    Half-Life from Model Lake : 1.022E+010  hours   (4.256E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       0.0189          11.3         1000       
   Water     12.3            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.531           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

    Click to predict properties on the Chemicalize site


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