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Search term: MF = 'C_{5}H_{5}BrS'
ChemSpider 2D Image | 3-thenyl bromide | C5H5BrS

3-thenyl bromide

  • Molecular FormulaC5H5BrS
  • Average mass177.062 Da
  • Monoisotopic mass175.929520 Da
  • ChemSpider ID454187

More details:

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

252-247-0 [EINECS]
3-(Brommethyl)thiophen [German] [ACD/IUPAC Name]
3-(Bromomethyl)thiophene [ACD/IUPAC Name]
3-(Bromométhyl)thiophène [French] [ACD/IUPAC Name]
34846-44-1 [RN]
3-thenyl bromide
MFCD03840497 [MDL number]
Thiophene, 3-(bromomethyl)- [ACD/Index Name]
[34846-44-1] [RN]
3(bromomethyl)thiophene
More...

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

CCRIS 4693 [DBID]
MFCD00005464 [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: 197.6±15.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.6±3.0 kJ/mol
Flash Point: 73.3±20.4 °C
Index of Refraction: 1.604
Molar Refractivity: 37.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.60
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 71.16
ACD/KOC (pH 5.5): 736.96
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 71.16
ACD/KOC (pH 7.4): 736.96
Polar Surface Area: 28 Å2
Polarizability: 14.8±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 108.4±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  205.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.274  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  279.2
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  371.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.72E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.286E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -1.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6171
   Biowin2 (Non-Linear Model)     :   0.0189
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8368  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6277  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2511
   Biowin6 (MITI Non-Linear Model):   0.0519
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9015
 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):  33.6 Pa (0.252 mm Hg)
  Log Koa (Koawin est  ): 4.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.93E-008 
       Octanol/air (Koa) model:  8.09E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.22E-006 
       Mackay model           :  7.14E-006 
       Octanol/air (Koa) model:  6.47E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.0901 E-12 cm3/molecule-sec
      Half-Life =     1.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.721 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.18E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  280.7
      Log Koc:  2.448 

 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 = 1.382 (BCF = 24.1)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  0.000372 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.452  hours
    Half-Life from Model Lake :      149.2  hours   (6.218 days)

 Removal In Wastewater Treatment:
    Total removal:              17.61  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.37  percent
    Total to Air:               14.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.05            25.4         1000       
   Water     22.6            360          1000       
   Soil      73.2            720          1000       
   Sediment  0.219           3.24e+003    0          
     Persistence Time: 348 hr

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