ChemSpider 2D Image | 2-Bromo-3-hexylthiophene | C10H15BrS

2-Bromo-3-hexylthiophene

  • Molecular FormulaC10H15BrS
  • Average mass247.195 Da
  • Monoisotopic mass246.007782 Da
  • ChemSpider ID9135357

More details:

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

2-Brom-3-hexylthiophen [German] [ACD/IUPAC Name]
2-Bromo-3-hexylthiophene [ACD/IUPAC Name]
2-Bromo-3-hexylthiophène [French] [ACD/IUPAC Name]
69249-61-2 [RN]
MFCD09907959 [MDL number]
Thiophene, 2-bromo-3-hexyl- [ACD/Index Name]
[69249-61-2] [RN]
125321-66-6 [RN]
2-bromanyl-3-hexyl-thiophene
2-Bromo-3-hexyl- thiophene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 272.7±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.0±3.0 kJ/mol
Flash Point: 118.7±21.8 °C
Index of Refraction: 1.535
Molar Refractivity: 60.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.86
ACD/LogD (pH 5.5): 5.53
ACD/BCF (pH 5.5): 9425.11
ACD/KOC (pH 5.5): 24343.55
ACD/LogD (pH 7.4): 5.53
ACD/BCF (pH 7.4): 9425.11
ACD/KOC (pH 7.4): 24343.55
Polar Surface Area: 28 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 36.5±3.0 dyne/cm
Molar Volume: 193.9±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) =  5.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00176  (Modified Grain method)
    Subcooled liquid VP: 0.00472 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):  0.3285
       log Kow used: 5.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1062 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.31E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.743E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.71  (KowWin est)
  Log Kaw used:  -0.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.373
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6826
   Biowin2 (Non-Linear Model)     :   0.5601
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7404  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5381  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3023
   Biowin6 (MITI Non-Linear Model):   0.2218
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2301
 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):  0.629 Pa (0.00472 mm Hg)
  Log Koa (Koawin est  ): 6.373
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.77E-006 
       Octanol/air (Koa) model:  5.79E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000172 
       Mackay model           :  0.000381 
       Octanol/air (Koa) model:  4.64E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.4913 E-12 cm3/molecule-sec
      Half-Life =     0.793 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.514 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000277 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5371
      Log Koc:  3.730 

 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 = 3.694 (BCF = 4939)
       log Kow used: 5.71 (estimated)

 Volatilization from Water:
    Henry LC:  0.00531 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.778  hours
    Half-Life from Model Lake :      151.2  hours   (6.301 days)

 Removal In Wastewater Treatment:
    Total removal:              91.87  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    84.69  percent
    Total to Air:                6.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.619           19           1000       
   Water     4.51            900          1000       
   Soil      52.6            1.8e+003     1000       
   Sediment  42.3            8.1e+003     0          
     Persistence Time: 1.63e+003 hr

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