ChemSpider 2D Image | 3,4-Bis(bromomethyl)-2,5-dihydrothiophene 1,1-dioxide | C6H8Br2O2S

3,4-Bis(bromomethyl)-2,5-dihydrothiophene 1,1-dioxide

  • Molecular FormulaC6H8Br2O2S
  • Average mass304.000 Da
  • Monoisotopic mass301.861145 Da
  • ChemSpider ID242240

More details:

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

1,1-Dioxyde de 3,4-bis(bromométhyl)-2,5-dihydrothiophène [French] [ACD/IUPAC Name]
18214-57-8 [RN]
3,4-Bis(brommethyl)-2,5-dihydrothiophen-1,1-dioxid [German] [ACD/IUPAC Name]
3,4-Bis(bromomethyl)-2,5-dihydrothiophene 1,1-dioxide [ACD/IUPAC Name]
Thiophene, 3,4-bis(bromomethyl)-2,5-dihydro-, 1,1-dioxide [ACD/Index Name]
18214-57-8x000B
18283-04-0 [RN]
20-Hydroxypregn-4-en-3-one [ACD/IUPAC Name]
3,4-bis(bromomethyl)-2,5-dihydrothiophene-1,1-dioxide
3,4-di(bromomethyl)-2,5-dihydrothiophene-1,1-dioxide

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

NSC122097 [DBID]

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

    Density: 2.0±0.1 g/cm3
    Boiling Point: 388.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 61.3±3.0 kJ/mol
    Flash Point: 188.8±27.9 °C
    Index of Refraction: 1.588
    Molar Refractivity: 51.5±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.02
    ACD/LogD (pH 5.5): 1.55
    ACD/BCF (pH 5.5): 8.84
    ACD/KOC (pH 5.5): 165.59
    ACD/LogD (pH 7.4): 1.55
    ACD/BCF (pH 7.4): 8.84
    ACD/KOC (pH 7.4): 165.59
    Polar Surface Area: 43 Å2
    Polarizability: 20.4±0.5 10-24cm3
    Surface Tension: 49.6±3.0 dyne/cm
    Molar Volume: 153.1±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.26E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000299 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):  849.7
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3895.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Sulfones
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.005E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -5.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.575
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5105
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5853  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4799  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1395
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3662
 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):  0.0399 Pa (0.000299 mm Hg)
  Log Koa (Koawin est  ): 6.575
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.53E-005 
       Octanol/air (Koa) model:  9.23E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00271 
       Mackay model           :  0.00598 
       Octanol/air (Koa) model:  7.38E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.4481 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.374 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    79.852493 E-17 cm3/molecule-sec
      Half-Life =     0.014 Days (at 7E11 mol/cm3)
      Half-Life =     20.666 Min
   Fraction sorbed to airborne particulates (phi): 0.00435 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  131
      Log Koc:  2.117 

 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 = 0.325 (BCF = 2.112)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7346  hours   (306.1 days)
    Half-Life from Model Lake : 8.028E+004  hours   (3345 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0244          0.306        1000       
   Water     44.6            900          1000       
   Soil      55.2            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 642 hr

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