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Search term: MF = 'C_{10}H_{8}BrNS'
ChemSpider 2D Image | 4-Quinolinethiol, 6-bromo-2-methyl- | C10H8BrNS

4-Quinolinethiol, 6-bromo-2-methyl-

  • Molecular FormulaC10H8BrNS
  • Average mass254.146 Da
  • Monoisotopic mass252.956070 Da
  • ChemSpider ID691168

More details:

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

4(1H)-Quinolinethione, 6-bromo-2-methyl- [ACD/Index Name]
4-Quinolinethiol, 6-bromo-2-methyl-
6-Brom-2-methyl-4(1H)-chinolinthion [German] [ACD/IUPAC Name]
6-Bromo-2-méthyl-4(1H)-quinoléinethione [French] [ACD/IUPAC Name]
6-Bromo-2-methyl-4(1H)-quinolinethione [ACD/IUPAC Name]
332150-33-1 [RN]
6-bromo-2-methyl-1H-quinoline-4-thione
6-bromo-2-methyl-4-quinolinyl hydrosulfide
6-bromo-2-methylquinoline-4-thiol
6-Bromo-2-Methyl-Quinoline-4-Thiol
More...

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

AG-690/11972285 [DBID]
BAS 00733517 [DBID]
MFCD01143227 [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: 323.0±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.5±3.0 kJ/mol
    Flash Point: 149.2±30.7 °C
    Index of Refraction: 1.718
    Molar Refractivity: 61.4±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.76
    ACD/LogD (pH 5.5): 3.30
    ACD/BCF (pH 5.5): 189.86
    ACD/KOC (pH 5.5): 1487.69
    ACD/LogD (pH 7.4): 3.30
    ACD/BCF (pH 7.4): 189.86
    ACD/KOC (pH 7.4): 1487.69
    Polar Surface Area: 44 Å2
    Polarizability: 24.3±0.5 10-24cm3
    Surface Tension: 65.0±5.0 dyne/cm
    Molar Volume: 155.8±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-006  (Modified Grain method)
    Subcooled liquid VP: 3.52E-005 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):  77.8
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  484.31 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.165E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -4.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.043
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2825
   Biowin2 (Non-Linear Model)     :   0.0150
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3666  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2192  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0036
   Biowin6 (MITI Non-Linear Model):   0.0159
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1189
 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):  0.00469 Pa (3.52E-005 mm Hg)
  Log Koa (Koawin est  ): 7.043
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000639 
       Octanol/air (Koa) model:  2.71E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0226 
       Mackay model           :  0.0486 
       Octanol/air (Koa) model:  0.000217 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.9436 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.917 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0356 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  79.43
      Log Koc:  1.900 

 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 = 1.518 (BCF = 32.96)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      557.2  hours   (23.22 days)
    Half-Life from Model Lake :       6212  hours   (258.8 days)

 Removal In Wastewater Treatment:
    Total removal:               4.88  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.154           3.31         1000       
   Water     20.1            900          1000       
   Soil      79.4            1.8e+003     1000       
   Sediment  0.353           8.1e+003     0          
     Persistence Time: 999 hr

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