Found 169 results

Search term: MF = 'C_{8}H_{6}BrNS_{2}'
ChemSpider 2D Image | 4-(5-Bromothiophen-2-yl)-2-methylthiazole | C8H6BrNS2

4-(5-Bromothiophen-2-yl)-2-methylthiazole

  • Molecular FormulaC8H6BrNS2
  • Average mass260.174 Da
  • Monoisotopic mass258.912506 Da
  • ChemSpider ID2056788

More details:

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

352018-87-2 [RN]
4-(5-Brom-2-thienyl)-2-methyl-1,3-thiazol [German] [ACD/IUPAC Name]
4-(5-BROMO-2-THIENYL)-2-METHYL-1,3-THIAZOLE [ACD/IUPAC Name]
4-(5-Bromo-2-thiényl)-2-méthyl-1,3-thiazole [French] [ACD/IUPAC Name]
4-(5-bromothien-2-yl)-2-methyl-1,3-thiazole
4-(5-bromothiophen-2-yl)-2-methyl-1,3-thiazole
4-(5-Bromothiophen-2-yl)-2-methylthiazole
MFCD00206629 [MDL number]
Thiazole, 4-(5-bromo-2-thienyl)-2-methyl- [ACD/Index Name]
[352018-87-2] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00158870 [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: 325.0±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 54.5±3.0 kJ/mol
    Flash Point: 150.4±23.7 °C
    Index of Refraction: 1.651
    Molar Refractivity: 58.2±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.42
    ACD/LogD (pH 5.5): 3.45
    ACD/BCF (pH 5.5): 248.14
    ACD/KOC (pH 5.5): 1801.76
    ACD/LogD (pH 7.4): 3.45
    ACD/BCF (pH 7.4): 248.21
    ACD/KOC (pH 7.4): 1802.24
    Polar Surface Area: 69 Å2
    Polarizability: 23.1±0.5 10-24cm3
    Surface Tension: 52.6±3.0 dyne/cm
    Molar Volume: 159.4±3.0 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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000185 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):  7.742
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.687 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.03E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.224E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -5.542  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.552
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5680
   Biowin2 (Non-Linear Model)     :   0.1435
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4134  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2503  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1710
   Biowin6 (MITI Non-Linear Model):   0.0565
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1780
 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):  0.0247 Pa (0.000185 mm Hg)
  Log Koa (Koawin est  ): 9.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000122 
       Octanol/air (Koa) model:  0.000875 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00437 
       Mackay model           :  0.00964 
       Octanol/air (Koa) model:  0.0654 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.0779 E-12 cm3/molecule-sec
      Half-Life =     1.511 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.134 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4820
      Log Koc:  3.683 

 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 = 2.391 (BCF = 246.1)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  7.03E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.344E+004  hours   (559.8 days)
    Half-Life from Model Lake : 1.467E+005  hours   (6112 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.327           36.3         1000       
   Water     12.9            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  3.11            8.1e+003     0          
     Persistence Time: 1.54e+003 hr

    Click to predict properties on the Chemicalize site


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