ChemSpider 2D Image | MFCD00017895 | C4H8Br2O2S

MFCD00017895

  • Molecular FormulaC4H8Br2O2S
  • Average mass279.978 Da
  • Monoisotopic mass277.861145 Da
  • ChemSpider ID122643

More details:

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

1-Brom-2-[(2-bromethyl)sulfonyl]ethan [German] [ACD/IUPAC Name]
1-Bromo-2-[(2-bromoethyl)sulfonyl]ethane [ACD/IUPAC Name]
1-Bromo-2-[(2-bromoéthyl)sulfonyl]éthane [French] [ACD/IUPAC Name]
2-BROMOETHYL SULFONE
7617-67-6 [RN]
Ethane, 1,1'-sulfonylbis[2-bromo- [ACD/Index Name]
MFCD00017895
Sulfone, bis(2-bromoethyl)
1-bromo-2-(2-bromoethanesulfonyl)ethane
1-bromo-2-(2-bromoethylsulfonyl)ethane
More...

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

NCI60_041851 [DBID]
NSC84172 [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: 370.7±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.3±3.0 kJ/mol
Flash Point: 178.0±23.7 °C
Index of Refraction: 1.544
Molar Refractivity: 44.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.08
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 5.58
ACD/KOC (pH 5.5): 119.20
ACD/LogD (pH 7.4): 1.28
ACD/BCF (pH 7.4): 5.58
ACD/KOC (pH 7.4): 119.20
Polar Surface Area: 43 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 142.0±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) =  0.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  301.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000487  (Modified Grain method)
    Subcooled liquid VP: 0.00184 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):  5292
       log Kow used: 0.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7440.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.390E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.56  (KowWin est)
  Log Kaw used:  -5.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.784
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5219
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6384  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5146  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2704
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.6582
 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):  0.245 Pa (0.00184 mm Hg)
  Log Koa (Koawin est  ): 5.784
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E-005 
       Octanol/air (Koa) model:  1.49E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000441 
       Mackay model           :  0.000977 
       Octanol/air (Koa) model:  1.19E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.3457 E-12 cm3/molecule-sec
      Half-Life =     1.456 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.473 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000709 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  66.13
      Log Koc:  1.820 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6712  hours   (279.7 days)
    Half-Life from Model Lake : 7.336E+004  hours   (3057 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.06            34.9         1000       
   Water     48.3            900          1000       
   Soil      50.6            1.8e+003     1000       
   Sediment  0.096           8.1e+003     0          
     Persistence Time: 732 hr

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