ChemSpider 2D Image | 6-bromo-3-(2-chlorobenzyl)-2-mercaptoquinazolin-4(3H)-one | C15H10BrClN2OS

6-bromo-3-(2-chlorobenzyl)-2-mercaptoquinazolin-4(3H)-one

  • Molecular FormulaC15H10BrClN2OS
  • Average mass381.675 Da
  • Monoisotopic mass379.938568 Da
  • ChemSpider ID1876437

More details:

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

4(1H)-Quinazolinone, 6-bromo-3-[(2-chlorophenyl)methyl]-2,3-dihydro-2-thioxo- [ACD/Index Name]
4(3H)-quinazolinone, 6-bromo-3-[(2-chlorophenyl)methyl]-2-mercapto-
6-Brom-3-(2-chlorbenzyl)-2-thioxo-2,3-dihydro-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
6-bromo-3-(2-chlorobenzyl)-2-mercaptoquinazolin-4(3H)-one
6-Bromo-3-(2-chlorobenzyl)-2-sulfanylquinazolin-4(3H)-one
6-Bromo-3-(2-chlorobenzyl)-2-thioxo-2,3-dihydro-4(1H)-quinazolinone [ACD/IUPAC Name]
6-Bromo-3-(2-chlorobenzyl)-2-thioxo-2,3-dihydro-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
35977-19-6 [RN]
6-bromo-3-[(2-chlorophenyl)methyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one
6-BROMO-3-[(2-CHLOROPHENYL)METHYL]-2-SULFANYLQUINAZOLIN-4-ONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0028132 [DBID]
ZINC03043360 [DBID]
ZINC03399099 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 518.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.1±3.0 kJ/mol
Flash Point: 267.2±32.9 °C
Index of Refraction: 1.759
Molar Refractivity: 90.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.08
ACD/LogD (pH 5.5): 4.27
ACD/BCF (pH 5.5): 1033.54
ACD/KOC (pH 5.5): 5003.28
ACD/LogD (pH 7.4): 4.27
ACD/BCF (pH 7.4): 1033.00
ACD/KOC (pH 7.4): 5000.68
Polar Surface Area: 64 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 80.7±5.0 dyne/cm
Molar Volume: 220.5±5.0 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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-011  (Modified Grain method)
    Subcooled liquid VP: 3.27E-009 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):  0.6027
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0024848 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.725E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -9.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.735
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6934
   Biowin2 (Non-Linear Model)     :   0.3270
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9047  (months      )
   Biowin4 (Primary Survey Model) :   3.3891  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0047
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3773
 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):  4.36E-007 Pa (3.27E-009 mm Hg)
  Log Koa (Koawin est  ): 13.735
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.88 
       Octanol/air (Koa) model:  13.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.6460 E-12 cm3/molecule-sec
      Half-Life =     0.338 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.056 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  589.3
      Log Koc:  2.770 

 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 = 2.743 (BCF = 553.8)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   8.6E+007  hours   (3.583E+006 days)
    Half-Life from Model Lake : 9.382E+008  hours   (3.909E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       0.0204          8.11         1000       
   Water     8.19            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  7.54            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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