ChemSpider 2D Image | (4-Bromo-2-methyl-phenylsulfanyl)-acetic acid | C9H9BrO2S

(4-Bromo-2-methyl-phenylsulfanyl)-acetic acid

  • Molecular FormulaC9H9BrO2S
  • Average mass261.136 Da
  • Monoisotopic mass259.950653 Da
  • ChemSpider ID1722543

More details:

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

(4-Bromo-2-methyl-phenylsulfanyl)-acetic acid
[(4-Brom-2-methylphenyl)sulfanyl]essigsäure [German] [ACD/IUPAC Name]
[(4-Bromo-2-methylphenyl)sulfanyl]acetic acid [ACD/IUPAC Name]
Acetic acid, 2-[(4-bromo-2-methylphenyl)thio]- [ACD/Index Name]
Acide [(4-bromo-2-méthylphényl)sulfanyl]acétique [French] [ACD/IUPAC Name]
MFCD00519331 [MDL number]
((4-bromo-2-methylphenyl)thio)acetic acid
(4-bromo-2-methylphenylsulfanyl)acetic acid
(4-BROMO-2-METHYL-PHENYLSULFANYL)-ACETICACID
[(4-bromo-2-methylphenyl)thio]acetic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 364.2±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.4±3.0 kJ/mol
    Flash Point: 174.1±27.9 °C
    Index of Refraction: 1.642
    Molar Refractivity: 58.0±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.35
    ACD/LogD (pH 5.5): 1.01
    ACD/BCF (pH 5.5): 1.07
    ACD/KOC (pH 5.5): 9.13
    ACD/LogD (pH 7.4): -0.44
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 63 Å2
    Polarizability: 23.0±0.5 10-24cm3
    Surface Tension: 60.2±5.0 dyne/cm
    Molar Volume: 160.7±5.0 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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.12E-006  (Modified Grain method)
    Subcooled liquid VP: 9.46E-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):  79.63
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  234.99 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.13E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.935E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -7.678  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.968
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6402
   Biowin2 (Non-Linear Model)     :   0.2392
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7759  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6345  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3987
   Biowin6 (MITI Non-Linear Model):   0.2177
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3908
 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):  0.0126 Pa (9.46E-005 mm Hg)
  Log Koa (Koawin est  ): 10.968
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000238 
       Octanol/air (Koa) model:  0.0228 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00852 
       Mackay model           :  0.0187 
       Octanol/air (Koa) model:  0.646 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.5366 E-12 cm3/molecule-sec
      Half-Life =     1.015 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.182 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0136 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  129.3
      Log Koc:  2.112 

 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: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  5.13E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.844E+006  hours   (7.684E+004 days)
    Half-Life from Model Lake : 2.012E+007  hours   (8.383E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       0.009           24.4         1000       
   Water     16.4            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.479           3.24e+003    0          
     Persistence Time: 778 hr

    Click to predict properties on the Chemicalize site


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