Found 2199 results

Search term: MF = 'C_{16}H_{14}O_{3}S'
ChemSpider 2D Image | 2-{[2-(4-Methylphenyl)-2-oxoethyl]sulfanyl}benzoic acid | C16H14O3S

2-{[2-(4-Methylphenyl)-2-oxoethyl]sulfanyl}benzoic acid

  • Molecular FormulaC16H14O3S
  • Average mass286.346 Da
  • Monoisotopic mass286.066376 Da
  • ChemSpider ID2133802

More details:

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

2-{[2-(4-Methylphenyl)-2-oxoethyl]sulfanyl}benzoesäure [German] [ACD/IUPAC Name]
2-{[2-(4-Methylphenyl)-2-oxoethyl]sulfanyl}benzoic acid [ACD/IUPAC Name]
Acide 2-{[2-(4-méthylphényl)-2-oxoéthyl]sulfanyl}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[2-(4-methylphenyl)-2-oxoethyl]thio]- [ACD/Index Name]
112632-96-9 [RN]
2-((2-oxo-2-(p-tolyl)ethyl)thio)benzoic acid
2-(2-Oxo-2-p-tolyl-ethylsulfanyl)-benzoic acid
2-[[2-keto-2-(p-tolyl)ethyl]thio]benzoic acid
2-[2-(4-methylphenyl)-2-oxoethylthio]benzoic acid
2-{[2-(4-methylphenyl)-2-oxoethyl]thio}benzoic acid

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

BIM-0027725.P001 [DBID]
CBMicro_027783 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 472.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.5±3.0 kJ/mol
Flash Point: 239.5±25.9 °C
Index of Refraction: 1.643
Molar Refractivity: 79.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.12
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 11.36
ACD/KOC (pH 5.5): 52.07
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 1.02
ACD/KOC (pH 7.4): 4.68
Polar Surface Area: 80 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 60.1±5.0 dyne/cm
Molar Volume: 220.5±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-008  (Modified Grain method)
    Subcooled liquid VP: 7E-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):  14.5
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.526 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 :   4.65E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.391E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -10.721  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.241
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8496
   Biowin2 (Non-Linear Model)     :   0.8159
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5569  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3516  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5116
   Biowin6 (MITI Non-Linear Model):   0.3176
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3995
 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):  9.33E-005 Pa (7E-007 mm Hg)
  Log Koa (Koawin est  ): 14.241
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0321 
       Octanol/air (Koa) model:  42.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.537 
       Mackay model           :  0.72 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.4147 E-12 cm3/molecule-sec
      Half-Life =     0.694 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.327 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.629 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  519.9
      Log Koc:  2.716 

 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: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  4.65E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.131E+009  hours   (8.878E+007 days)
    Half-Life from Model Lake : 2.324E+010  hours   (9.685E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       8.78e-006       16.7         1000       
   Water     11.6            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.879           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

Click to predict properties on the Chemicalize site


Advertisement