Found 192 results

Search term: MF = 'C_{7}H_{7}BrO_{2}S'
ChemSpider 2D Image | 4-Bromophenyl methyl sulfone | C7H7BrO2S

4-Bromophenyl methyl sulfone

  • Molecular FormulaC7H7BrO2S
  • Average mass235.098 Da
  • Monoisotopic mass233.934998 Da
  • ChemSpider ID69460

More details:

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

1-Brom-4-(methylsulfonyl)benzol [German] [ACD/IUPAC Name]
1-Bromo-4-(methylsulfonyl)benzene [ACD/IUPAC Name]
1-Bromo-4-(méthylsulfonyl)benzène [French] [ACD/IUPAC Name]
222-421-0 [EINECS]
3466-32-8 [RN]
4-Bromophenyl methyl sulfone
Benzene, 1-bromo-4- (methylsulfonyl)-
Benzene, 1-bromo-4-(methylsulfonyl)- [ACD/Index Name]
Methyl 4-bromophenyl sulfone
p-Bromophenyl methyl sulfone
More...

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

MFCD00025065 [DBID]
556327_ALDRICH [DBID]
CCRIS 4693 [DBID]
e2 [DBID]
NSC 174742 [DBID]
NSC174742 [DBID]
TimTec1_001578 [DBID]
ZINC00075328 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 348.6±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.0±3.0 kJ/mol
Flash Point: 164.6±25.7 °C
Index of Refraction: 1.564
Molar Refractivity: 47.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.24
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 7.95
ACD/KOC (pH 5.5): 153.54
ACD/LogD (pH 7.4): 1.49
ACD/BCF (pH 7.4): 7.95
ACD/KOC (pH 7.4): 153.54
Polar Surface Area: 43 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 147.4±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) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000303  (Modified Grain method)
    Subcooled liquid VP: 0.00134 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):  1641
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5498.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.97E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.712E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -4.692  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.142
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5253
   Biowin2 (Non-Linear Model)     :   0.1184
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5436  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3550  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2128
   Biowin6 (MITI Non-Linear Model):   0.0946
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3748
 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):  0.179 Pa (0.00134 mm Hg)
  Log Koa (Koawin est  ): 6.142
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68E-005 
       Octanol/air (Koa) model:  3.4E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000606 
       Mackay model           :  0.00134 
       Octanol/air (Koa) model:  2.72E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3232 E-12 cm3/molecule-sec
      Half-Life =     8.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    96.999 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000974 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  193.7
      Log Koc:  2.287 

 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 = 0.419 (BCF = 2.622)
       log Kow used: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  4.97E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1808  hours   (75.33 days)
    Half-Life from Model Lake : 1.985E+004  hours   (827.1 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.38            194          1000       
   Water     38.9            900          1000       
   Soil      58.7            1.8e+003     1000       
   Sediment  0.0956          8.1e+003     0          
     Persistence Time: 809 hr

Click to predict properties on the Chemicalize site


Advertisement