2,3-Dibromo-1-benzothiophene 1,1-dioxide C8H4Br2O2S structure

C8H4Br2O2S structure
Molecular Formula C8H4Br2O2S
Average mass 323.989 Da
Density 2.3±0.1 g/cm3
Boiling Point 434.7±45.0 °C at 760 mmHg
Flash Point 216.7±28.7 °C
Molar Refractivity 57.7±0.4 cm3
Polarizability 22.9±0.5 10-24cm3
Surface Tension 72.8±3.0 dyne/cm
Molar Volume 143.1±3.0 cm3

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

Density: 2.3±0.1 g/cm3
Boiling Point: 434.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.4±3.0 kJ/mol
Flash Point: 216.7±28.7 °C
Index of Refraction: 1.740
Molar Refractivity: 57.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 54.79
ACD/KOC (pH 5.5): 611.22
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 54.79
ACD/KOC (pH 7.4): 611.22
Polar Surface Area: 43 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 72.8±3.0 dyne/cm
Molar Volume: 143.1±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) = 1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 370.94 (Adapted Stein & Brown method)
 Melting Pt (deg C): 135.71 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.22E-006 (Modified Grain method)
 Subcooled liquid VP: 4.18E-005 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): 405.2
 log Kow used: 1.57 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1579.1 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 : 2.83E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.388E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.57 (KowWin est)
 Log Kaw used: -5.937 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.507
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5010
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5411 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4511 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0254
 Biowin6 (MITI Non-Linear Model): 0.0006
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.1725
 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): 0.00557 Pa (4.18E-005 mm Hg)
 Log Koa (Koawin est ): 7.507
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000538 
 Octanol/air (Koa) model: 7.89E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0191 
 Mackay model : 0.0413 
 Octanol/air (Koa) model: 0.000631 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 7.8279 E-12 cm3/molecule-sec
 Half-Life = 1.366 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 16.397 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.041160 E-17 cm3/molecule-sec
 Half-Life = 27.843 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 0.0302 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 345.3
 Log Koc: 2.538 

 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 = 0.508 (BCF = 3.224)
 log Kow used: 1.57 (estimated)

 Volatilization from Water:
 Henry LC: 2.83E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.724E+004 hours (1552 days)
 Half-Life from Model Lake : 4.064E+005 hours (1.693E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 2.00 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.90 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 0.272 31.3 1000 
 Water 33 900 1000 
 Soil 66.6 1.8e+003 1000 
 Sediment 0.0869 8.1e+003 0 
 Persistence Time: 1.08e+003 hr




 

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