ChemSpider 2D Image | 6-Bromo-4-(2-chlorophenyl)-2-methoxyquinazoline | C15H10BrClN2O

6-Bromo-4-(2-chlorophenyl)-2-methoxyquinazoline

  • Molecular FormulaC15H10BrClN2O
  • Average mass349.610 Da
  • Monoisotopic mass347.966492 Da
  • ChemSpider ID615850

More details:

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

6-Brom-4-(2-chlorphenyl)-2-methoxychinazolin [German] [ACD/IUPAC Name]
6-Bromo-4-(2-chlorophenyl)-2-methoxyquinazoline [ACD/IUPAC Name]
6-Bromo-4-(2-chloro-phenyl)-2-methoxy-quinazoline
6-Bromo-4-(2-chlorophényl)-2-méthoxyquinazoline [French] [ACD/IUPAC Name]
Quinazoline, 6-bromo-4-(2-chlorophenyl)-2-methoxy- [ACD/Index Name]
332173-47-4 [RN]
MFCD02045664

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

BAS 01277793 [DBID]
ChemDiv3_004422 [DBID]
EU-0080859 [DBID]
ZINC00092360 [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: 455.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 68.8±3.0 kJ/mol
    Flash Point: 229.5±31.5 °C
    Index of Refraction: 1.662
    Molar Refractivity: 84.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.60
    ACD/LogD (pH 5.5): 4.49
    ACD/BCF (pH 5.5): 1522.00
    ACD/KOC (pH 5.5): 6600.40
    ACD/LogD (pH 7.4): 4.49
    ACD/BCF (pH 7.4): 1522.01
    ACD/KOC (pH 7.4): 6600.44
    Polar Surface Area: 35 Å2
    Polarizability: 33.4±0.5 10-24cm3
    Surface Tension: 53.8±3.0 dyne/cm
    Molar Volume: 227.4±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) =  5.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-008  (Modified Grain method)
    Subcooled liquid VP: 8.92E-007 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):  0.155
       log Kow used: 5.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5726 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.48E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.758E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.39  (KowWin est)
  Log Kaw used:  -6.847  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.237
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4203
   Biowin2 (Non-Linear Model)     :   0.0323
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0258  (months      )
   Biowin4 (Primary Survey Model) :   3.1016  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0981
   Biowin6 (MITI Non-Linear Model):   0.0163
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1358
 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):  0.000119 Pa (8.92E-007 mm Hg)
  Log Koa (Koawin est  ): 12.237
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0252 
       Octanol/air (Koa) model:  0.424 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.477 
       Mackay model           :  0.669 
       Octanol/air (Koa) model:  0.971 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.1739 E-12 cm3/molecule-sec
      Half-Life =     2.563 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.751 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.573 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.464E+004
      Log Koc:  4.165 

 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 = 3.451 (BCF = 2826)
       log Kow used: 5.39 (estimated)

 Volatilization from Water:
    Henry LC:  3.48E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.146E+005  hours   (1.311E+004 days)
    Half-Life from Model Lake : 3.432E+006  hours   (1.43E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              86.73  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.99  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       0.0235          61.5         1000       
   Water     4.58            1.44e+003    1000       
   Soil      63.7            2.88e+003    1000       
   Sediment  31.7            1.3e+004     0          
     Persistence Time: 4.01e+003 hr

    Click to predict properties on the Chemicalize site


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