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Search term: 17518-98-8 (Found by approved synonym)
ChemSpider 2D Image | 7-Bromo-6-chloro-4(1H)-quinazolinone | C8H4BrClN2O

7-Bromo-6-chloro-4(1H)-quinazolinone

  • Molecular FormulaC8H4BrClN2O
  • Average mass259.487 Da
  • Monoisotopic mass257.919556 Da
  • ChemSpider ID15231132

More details:

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

17518-98-8 [RN]
4(3H)-Quinazolinone, 7-bromo-6-chloro- [ACD/Index Name]
7-Brom-6-chlor-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
7-bromo-6-chloro-3,4-dihydroquinazolin-4-one
7-Bromo-6-chloro-4(1H)-quinazolinone [ACD/IUPAC Name]
7-Bromo-6-chloro-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
7-Bromo-6-chloroquinazolin-4(1H)-one
7-Bromo-6-chloroquinazolin-4(3H)-one
[17518-98-8] [RN]
4(1H)-Quinazolinone,7-bromo-6-chloro- (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
MFCD00001030 [DBID]

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

    Density: 2.0±0.1 g/cm3
    Boiling Point: 481.8±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.7±3.0 kJ/mol
    Flash Point: 245.2±25.9 °C
    Index of Refraction: 1.737
    Molar Refractivity: 53.4±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.05
    ACD/LogD (pH 5.5): 2.28
    ACD/BCF (pH 5.5): 31.67
    ACD/KOC (pH 5.5): 412.82
    ACD/LogD (pH 7.4): 2.27
    ACD/BCF (pH 7.4): 31.33
    ACD/KOC (pH 7.4): 408.43
    Polar Surface Area: 41 Å2
    Polarizability: 21.2±0.5 10-24cm3
    Surface Tension: 60.9±7.0 dyne/cm
    Molar Volume: 132.9±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.26E-009  (Modified Grain method)
    Subcooled liquid VP: 3.06E-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):  174.2
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7333.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.031E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -8.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.795
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5414
   Biowin2 (Non-Linear Model)     :   0.1573
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2289  (months      )
   Biowin4 (Primary Survey Model) :   3.3599  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2686
   Biowin6 (MITI Non-Linear Model):   0.0638
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2855
 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):  4.08E-005 Pa (3.06E-007 mm Hg)
  Log Koa (Koawin est  ): 10.795
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0735 
       Octanol/air (Koa) model:  0.0153 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.726 
       Mackay model           :  0.855 
       Octanol/air (Koa) model:  0.551 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.6597 E-12 cm3/molecule-sec
      Half-Life =     0.783 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.396 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.791 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  385.6
      Log Koc:  2.586 

 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 = 1.175 (BCF = 14.98)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.733E+006  hours   (3.639E+005 days)
    Half-Life from Model Lake : 9.527E+007  hours   (3.969E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       0.00297         18.8         1000       
   Water     15.5            1.44e+003    1000       
   Soil      84.4            2.88e+003    1000       
   Sediment  0.119           1.3e+004     0          
     Persistence Time: 2.31e+003 hr

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