ChemSpider 2D Image | 3-(3-Bromophenyl)-6-chloro-2-methyl-4(3H)-quinazolinone | C15H10BrClN2O

3-(3-Bromophenyl)-6-chloro-2-methyl-4(3H)-quinazolinone

  • Molecular FormulaC15H10BrClN2O
  • Average mass349.610 Da
  • Monoisotopic mass347.966492 Da
  • ChemSpider ID719372

More details:

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

3-(3-Bromo-phenyl)-6-chloro-2-methyl-3H-quinazolin-4-one
3-(3-Bromophenyl)-6-chloro-2-methyl-4(3H)-quinazolinone [ACD/IUPAC Name]
3-(3-Bromophényl)-6-chloro-2-méthyl-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
3-(3-Bromphenyl)-6-chlor-2-methyl-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
4(3H)-Quinazolinone, 3-(3-bromophenyl)-6-chloro-2-methyl- [ACD/Index Name]
299928-83-9 [RN]
3-(3-bromophenyl)-6-chloro-2-methylquinazolin-4-one
RTWQMEZBOXWRAN-UHFFFAOYSA-N

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

AG-670/31544005 [DBID]
BAS 00012393 [DBID]
ZINC00341551 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 491.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.9±3.0 kJ/mol
    Flash Point: 251.3±31.5 °C
    Index of Refraction: 1.678
    Molar Refractivity: 83.9±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.41
    ACD/LogD (pH 5.5): 3.26
    ACD/BCF (pH 5.5): 177.33
    ACD/KOC (pH 5.5): 1416.71
    ACD/LogD (pH 7.4): 3.26
    ACD/BCF (pH 7.4): 177.33
    ACD/KOC (pH 7.4): 1416.75
    Polar Surface Area: 33 Å2
    Polarizability: 33.2±0.5 10-24cm3
    Surface Tension: 50.8±7.0 dyne/cm
    Molar Volume: 222.4±7.0 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) =  5.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.95E-009  (Modified Grain method)
    Subcooled liquid VP: 4.3E-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):  0.1794
       log Kow used: 5.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.91594 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.37E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.039E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.32  (KowWin est)
  Log Kaw used:  -7.521  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.841
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4985
   Biowin2 (Non-Linear Model)     :   0.0494
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0298  (months      )
   Biowin4 (Primary Survey Model) :   3.2299  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0295
   Biowin6 (MITI Non-Linear Model):   0.0106
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8816
 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):  5.73E-005 Pa (4.3E-007 mm Hg)
  Log Koa (Koawin est  ): 12.841
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0523 
       Octanol/air (Koa) model:  1.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.654 
       Mackay model           :  0.807 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.6178 E-12 cm3/molecule-sec
      Half-Life =     1.241 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.894 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.731 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4024
      Log Koc:  3.605 

 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 = 3.394 (BCF = 2477)
       log Kow used: 5.32 (estimated)

 Volatilization from Water:
    Henry LC:  7.37E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.485E+006  hours   (6.189E+004 days)
    Half-Life from Model Lake :  1.62E+007  hours   (6.752E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              85.54  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.82  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       0.00875         29.8         1000       
   Water     4.86            1.44e+003    1000       
   Soil      66              2.88e+003    1000       
   Sediment  29.2            1.3e+004     0          
     Persistence Time: 3.92e+003 hr

    Click to predict properties on the Chemicalize site


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