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ChemSpider 2D Image | Thiobutacin | C11H13NO3S

Thiobutacin

  • Molecular FormulaC11H13NO3S
  • Average mass239.291 Da
  • Monoisotopic mass239.061615 Da
  • ChemSpider ID8167417

More details:

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4-(2-Aminophenyl)-2-(methylsulfanyl)-4-oxobutanoic acid [ACD/IUPAC Name]
4-(2-Aminophenyl)-2-(methylsulfanyl)-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-(2-aminophényl)-2-(méthylsulfanyl)-4-oxobutanoïque [French] [ACD/IUPAC Name]
Benzenebutanoic acid, 2-amino-α-(methylthio)-γ-oxo- [ACD/Index Name]
Thiobutacin
4-(2-aminophenyl)-4-oxo-2-methylthiobutanoic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL448235/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 471.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.4±3.0 kJ/mol
Flash Point: 239.1±28.7 °C
Index of Refraction: 1.621
Molar Refractivity: 63.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.18
ACD/LogD (pH 5.5): -0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.80
ACD/LogD (pH 7.4): -1.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 106 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 60.8±3.0 dyne/cm
Molar Volume: 181.7±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48E-007  (Modified Grain method)
    Subcooled liquid VP: 5.66E-006 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):  4941
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4954e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.65E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.580E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -13.826  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.156
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4794
   Biowin2 (Non-Linear Model)     :   0.1085
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8775  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7575  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1735
   Biowin6 (MITI Non-Linear Model):   0.0567
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2480
 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):  0.000755 Pa (5.66E-006 mm Hg)
  Log Koa (Koawin est  ): 15.156
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00398 
       Octanol/air (Koa) model:  352 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.126 
       Mackay model           :  0.241 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.5331 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.876 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.183 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  3.65E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.481E+012  hours   (1.034E+011 days)
    Half-Life from Model Lake : 2.707E+013  hours   (1.128E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       9.23e-009       1.75         1000       
   Water     31.2            360          1000       
   Soil      68.7            720          1000       
   Sediment  0.0687          3.24e+003    0          
     Persistence Time: 635 hr

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