ChemSpider 2D Image | BPCMS | C7H6BrClO2S

BPCMS

  • Molecular FormulaC7H6BrClO2S
  • Average mass269.543 Da
  • Monoisotopic mass267.896027 Da
  • ChemSpider ID37413

More details:

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

1-Brom-4-[(chlormethyl)sulfonyl]benzol [German] [ACD/IUPAC Name]
1-BROMO-4-((CHLOROMETHYL)SULFONYL)BENZENE
1-Bromo-4-[(chloromethyl)sulfonyl]benzene [ACD/IUPAC Name]
1-Bromo-4-[(chlorométhyl)sulfonyl]benzène [French] [ACD/IUPAC Name]
4-Bromophenyl chloromethyl sulfone
54091-06-4 [RN]
Benzene, 1-bromo-4-((chloromethyl)sulfonyl)-
Benzene, 1-bromo-4-[(chloromethyl)sulfonyl]- [ACD/Index Name]
BPCMS
N849B8NVJS
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.7±0.1 g/cm3
Boiling Point: 381.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.5±3.0 kJ/mol
Flash Point: 184.5±27.9 °C
Index of Refraction: 1.579
Molar Refractivity: 52.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.98
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 26.32
ACD/KOC (pH 5.5): 361.58
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 26.32
ACD/KOC (pH 7.4): 361.58
Polar Surface Area: 43 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 158.8±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.13E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000204 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):  341.6
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1980.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.250E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -5.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.175
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3975
   Biowin2 (Non-Linear Model)     :   0.0127
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2943  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2047  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1604
   Biowin6 (MITI Non-Linear Model):   0.0298
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4657
 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):  0.0272 Pa (0.000204 mm Hg)
  Log Koa (Koawin est  ): 7.175
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00011 
       Octanol/air (Koa) model:  3.67E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00397 
       Mackay model           :  0.00875 
       Octanol/air (Koa) model:  0.000294 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.0308 E-12 cm3/molecule-sec
      Half-Life =     3.529 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    42.349 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00636 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  384.8
      Log Koc:  2.585 

 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 = 0.861 (BCF = 7.255)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5494  hours   (228.9 days)
    Half-Life from Model Lake : 6.008E+004  hours   (2503 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       0.971           84.7         1000       
   Water     25.9            900          1000       
   Soil      73              1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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