ChemSpider 2D Image | 2-(4-Bromophenyl)-4-chloroquinazoline | C14H8BrClN2

2-(4-Bromophenyl)-4-chloroquinazoline

  • Molecular FormulaC14H8BrClN2
  • Average mass319.584 Da
  • Monoisotopic mass317.955933 Da
  • ChemSpider ID786791

More details:

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

2-(4-Bromophenyl)-4-chloroquinazoline [ACD/IUPAC Name]
2-(4-BROMO-PHENYL)-4-CHLORO-QUINAZOLINE
2-(4-Bromophényl)-4-chloroquinazoline [French] [ACD/IUPAC Name]
2-(4-Bromphenyl)-4-chlorchinazolin [German] [ACD/IUPAC Name]
83800-98-0 [RN]
Quinazoline, 2-(4-bromophenyl)-4-chloro- [ACD/Index Name]
[83800-98-0] [RN]
64820-57-1 [RN]
MFCD01647442

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 342.2±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.3±3.0 kJ/mol
    Flash Point: 160.8±25.7 °C
    Index of Refraction: 1.687
    Molar Refractivity: 77.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.87
    ACD/LogD (pH 5.5): 4.80
    ACD/BCF (pH 5.5): 2619.54
    ACD/KOC (pH 5.5): 9735.55
    ACD/LogD (pH 7.4): 4.80
    ACD/BCF (pH 7.4): 2619.56
    ACD/KOC (pH 7.4): 9735.61
    Polar Surface Area: 26 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 57.1±3.0 dyne/cm
    Molar Volume: 203.4±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-007  (Modified Grain method)
    Subcooled liquid VP: 3.4E-006 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):  1.599
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4279 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.07E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.893E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -4.779  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.189
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3026
   Biowin2 (Non-Linear Model)     :   0.0054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1503  (months      )
   Biowin4 (Primary Survey Model) :   3.0678  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0001
   Biowin6 (MITI Non-Linear Model):   0.0115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3296
 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):  0.000453 Pa (3.4E-006 mm Hg)
  Log Koa (Koawin est  ): 9.189
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00662 
       Octanol/air (Koa) model:  0.000379 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.193 
       Mackay model           :  0.346 
       Octanol/air (Koa) model:  0.0295 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.5863 E-12 cm3/molecule-sec
      Half-Life =     6.743 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    80.913 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.27 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.014E+004
      Log Koc:  4.304 

 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 = 2.699 (BCF = 500.4)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  4.07E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2573  hours   (107.2 days)
    Half-Life from Model Lake : 2.822E+004  hours   (1176 days)

 Removal In Wastewater Treatment:
    Total removal:              51.23  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.53            162          1000       
   Water     9.71            1.44e+003    1000       
   Soil      82              2.88e+003    1000       
   Sediment  7.77            1.3e+004     0          
     Persistence Time: 2.37e+003 hr

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