ChemSpider 2D Image | 3-Bromo-2-methylthiophene | C5H5BrS

3-Bromo-2-methylthiophene

  • Molecular FormulaC5H5BrS
  • Average mass177.062 Da
  • Monoisotopic mass175.929520 Da
  • ChemSpider ID86974

More details:

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

250-128-8 [EINECS]
30319-05-2 [RN]
3-Brom-2-methylthiophen [German] [ACD/IUPAC Name]
3-Bromo-2-methylthiophene [ACD/IUPAC Name]
3-Bromo-2-méthylthiophène [French] [ACD/IUPAC Name]
Thiophene, 3-bromo-2-methyl- [ACD/Index Name]
[30319-05-2] [RN]
34846-44-1 [RN]
3-BROMO METHYL THIOPHENE
3-bromo-2-methyl-thiophene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
NSC69783 [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: 179.0±20.0 °C at 760 mmHg
    Vapour Pressure: 1.3±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 39.8±3.0 kJ/mol
    Flash Point: 62.0±21.8 °C
    Index of Refraction: 1.582
    Molar Refractivity: 37.2±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.08
    ACD/LogD (pH 5.5): 2.98
    ACD/BCF (pH 5.5): 107.72
    ACD/KOC (pH 5.5): 991.61
    ACD/LogD (pH 7.4): 2.98
    ACD/BCF (pH 7.4): 107.72
    ACD/KOC (pH 7.4): 991.61
    Polar Surface Area: 28 Å2
    Polarizability: 14.7±0.5 10-24cm3
    Surface Tension: 39.1±3.0 dyne/cm
    Molar Volume: 111.4±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  193.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.447  (Modified Grain method)
    Subcooled liquid VP: 0.453 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):  95.32
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  383.71 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.093E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -1.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.528
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6076
   Biowin2 (Non-Linear Model)     :   0.3529
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5970  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3702  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4101
   Biowin6 (MITI Non-Linear Model):   0.3691
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2735
 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):  60.4 Pa (0.453 mm Hg)
  Log Koa (Koawin est  ): 4.528
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.97E-008 
       Octanol/air (Koa) model:  8.28E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.79E-006 
       Mackay model           :  3.97E-006 
       Octanol/air (Koa) model:  6.62E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.4902 E-12 cm3/molecule-sec
      Half-Life =     1.428 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.136 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.88E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  240.2
      Log Koc:  2.381 

 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 = 1.803 (BCF = 63.52)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  0.00129 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.962  hours
    Half-Life from Model Lake :        133  hours   (5.541 days)

 Removal In Wastewater Treatment:
    Total removal:              39.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     6.90  percent
    Total to Air:               32.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.68            34.3         1000       
   Water     14.9            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  0.6             8.1e+003     0          
     Persistence Time: 592 hr

    Click to predict properties on the Chemicalize site


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