ChemSpider 2D Image | Bis(4-bromo-3-thienyl)methanol | C9H6Br2OS2

Bis(4-bromo-3-thienyl)methanol

  • Molecular FormulaC9H6Br2OS2
  • Average mass354.081 Da
  • Monoisotopic mass351.822662 Da
  • ChemSpider ID7827846

More details:






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

3-Thiophenemethanol, 4-bromo-α-(4-bromo-3-thienyl)- [ACD/Index Name]
Bis(4-brom-3-thienyl)methanol [German] [ACD/IUPAC Name]
Bis(4-bromo-3-thienyl)methanol [ACD/IUPAC Name]
Bis(4-bromo-3-thiényl)méthanol [French] [ACD/IUPAC Name]
17965-61-6 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.0±0.1 g/cm3
Boiling Point: 458.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 230.8±27.3 °C
Index of Refraction: 1.704
Molar Refractivity: 69.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 3.66
ACD/BCF (pH 5.5): 356.30
ACD/KOC (pH 5.5): 2334.50
ACD/LogD (pH 7.4): 3.66
ACD/BCF (pH 7.4): 356.30
ACD/KOC (pH 7.4): 2334.47
Polar Surface Area: 77 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 62.2±3.0 dyne/cm
Molar Volume: 178.4±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-008  (Modified Grain method)
    Subcooled liquid VP: 4.21E-007 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):  1.739
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  117.02 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.22E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.358E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -7.474  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.604
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5170
   Biowin2 (Non-Linear Model)     :   0.0140
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3047  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1593  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1766
   Biowin6 (MITI Non-Linear Model):   0.0500
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6202
 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):  5.61E-005 Pa (4.21E-007 mm Hg)
  Log Koa (Koawin est  ): 11.604
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0534 
       Octanol/air (Koa) model:  0.0986 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.659 
       Mackay model           :  0.81 
       Octanol/air (Koa) model:  0.888 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.3685 E-12 cm3/molecule-sec
      Half-Life =     0.501 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.007 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.735 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  463.3
      Log Koc:  2.666 

 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 = 1.830 (BCF = 67.65)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  8.22E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.34E+006  hours   (5.584E+004 days)
    Half-Life from Model Lake : 1.462E+007  hours   (6.092E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       0.0184          12           1000       
   Water     11              900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  3.52            8.1e+003     0          
     Persistence Time: 1.85e+003 hr




                    

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