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Search term: MF = 'C_{10}H_{8}BrNS'
ChemSpider 2D Image | 7-Bromo-4-methyl-2(1H)-quinolinethione | C10H8BrNS

7-Bromo-4-methyl-2(1H)-quinolinethione

  • Molecular FormulaC10H8BrNS
  • Average mass254.146 Da
  • Monoisotopic mass252.956070 Da
  • ChemSpider ID622108

More details:

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

2(1H)-Quinolinethione, 7-bromo-4-methyl- [ACD/Index Name]
7-Brom-4-methyl-2(1H)-chinolinthion [German] [ACD/IUPAC Name]
7-Bromo-4-méthyl-2(1H)-quinoléinethione [French] [ACD/IUPAC Name]
7-Bromo-4-methyl-2(1H)-quinolinethione [ACD/IUPAC Name]
7-Bromo-4-methylquinoline-2(1H)-thione
73862-38-1 [RN]
7-bromo-4-methyl-1,2-dihydroquinoline-2-thione
7-bromo-4-methyl-1H-quinoline-2-thione
7-bromo-4-methylhydroquinoline-2-thione
c10h8brns
More...

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

ZINC00106751 [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: 308.0±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.9±3.0 kJ/mol
Flash Point: 140.1±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: 4.30
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 514.98
ACD/KOC (pH 5.5): 3038.77
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 514.16
ACD/KOC (pH 7.4): 3033.93
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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-006  (Modified Grain method)
    Subcooled liquid VP: 3.06E-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):  290.7
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  372.61 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.634E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -3.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.113
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7905
   Biowin2 (Non-Linear Model)     :   0.0869
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6123  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7219  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2046
   Biowin6 (MITI Non-Linear Model):   0.0128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2536
 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):  0.00408 Pa (3.06E-005 mm Hg)
  Log Koa (Koawin est  ): 6.113
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000735 
       Octanol/air (Koa) model:  3.18E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0259 
       Mackay model           :  0.0556 
       Octanol/air (Koa) model:  2.55E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.8429 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.378400 E-17 cm3/molecule-sec
      Half-Life =     0.213 Days (at 7E11 mol/cm3)
      Half-Life =      5.114 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0407 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  288.3
      Log Koc:  2.460 

 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 = 1.002 (BCF = 10.04)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      306.7  hours   (12.78 days)
    Half-Life from Model Lake :       3479  hours   (145 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0614          1.01         1000       
   Water     27.4            900          1000       
   Soil      72.4            1.8e+003     1000       
   Sediment  0.139           8.1e+003     0          
     Persistence Time: 840 hr

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