Found 78 results

Search term: MF = 'C_{16}H_{15}BrO_{4}S'
ChemSpider 2D Image | 1-(3-Bromo-4-methoxyphenyl)-2-[(4-methylphenyl)sulfonyl]ethanone | C16H15BrO4S

1-(3-Bromo-4-methoxyphenyl)-2-[(4-methylphenyl)sulfonyl]ethanone

  • Molecular FormulaC16H15BrO4S
  • Average mass383.257 Da
  • Monoisotopic mass381.987427 Da
  • ChemSpider ID1085555

More details:

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

1-(3-Brom-4-methoxyphenyl)-2-[(4-methylphenyl)sulfonyl]ethanon [German] [ACD/IUPAC Name]
1-(3-Bromo-4-methoxyphenyl)-2-[(4-methylphenyl)sulfonyl]ethanone [ACD/IUPAC Name]
1-(3-Bromo-4-méthoxyphényl)-2-[(4-méthylphényl)sulfonyl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(3-bromo-4-methoxyphenyl)-2-[(4-methylphenyl)sulfonyl]- [ACD/Index Name]
1-(3-BROMO-4-METHOXYPHENYL)-2-(4-METHYLBENZENESULFONYL)ETHAN-1-ONE
1-(3-BROMO-4-METHOXYPHENYL)-2-(4-METHYLBENZENESULFONYL)ETHANONE

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

ZINC01117114 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 573.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 300.3±30.1 °C
Index of Refraction: 1.585
Molar Refractivity: 88.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 179.82
ACD/KOC (pH 5.5): 1430.92
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 179.82
ACD/KOC (pH 7.4): 1430.92
Polar Surface Area: 69 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 263.6±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.36E-009  (Modified Grain method)
    Subcooled liquid VP: 2.12E-007 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):  3.134
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.249 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.32E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.407E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -9.753  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.373
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6482
   Biowin2 (Non-Linear Model)     :   0.1494
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0608  (months      )
   Biowin4 (Primary Survey Model) :   3.1276  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2005
   Biowin6 (MITI Non-Linear Model):   0.0362
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4712
 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):  2.83E-005 Pa (2.12E-007 mm Hg)
  Log Koa (Koawin est  ): 13.373
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.106 
       Octanol/air (Koa) model:  5.79 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.793 
       Mackay model           :  0.895 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.1363 E-12 cm3/molecule-sec
      Half-Life =     0.814 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.771 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.844 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1702
      Log Koc:  3.231 

 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 = 1.249 (BCF = 17.74)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  4.32E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.653E+008  hours   (1.106E+007 days)
    Half-Life from Model Lake : 2.894E+009  hours   (1.206E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       0.000133        19.5         1000       
   Water     9               1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  1.05            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

Click to predict properties on the Chemicalize site


Advertisement