ChemSpider 2D Image | 1-(2-(4-Methylthiazol-5-yl)ethyl)indoline-2,3-dione | C14H12N2O2S

1-(2-(4-Methylthiazol-5-yl)ethyl)indoline-2,3-dione

  • Molecular FormulaC14H12N2O2S
  • Average mass272.322 Da
  • Monoisotopic mass272.061951 Da
  • ChemSpider ID1550554

More details:

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

1-(2-(4-Methylthiazol-5-yl)ethyl)indoline-2,3-dione
1-[2-(4-Methyl-1,3-thiazol-5-yl)ethyl]-1H-indol-2,3-dion [German] [ACD/IUPAC Name]
1-[2-(4-Methyl-1,3-thiazol-5-yl)ethyl]-1H-indole-2,3-dione [ACD/IUPAC Name]
1-[2-(4-Méthyl-1,3-thiazol-5-yl)éthyl]-1H-indole-2,3-dione [French] [ACD/IUPAC Name]
1-[2-(4-Methyl-5-thiazolyl)ethyl]-1H-indole-2,3-dione
1H-Indole-2,3-dione, 1-[2-(4-methyl-5-thiazolyl)ethyl]- [ACD/Index Name]
1H-Indole-2,3-dione, 1-[2-(4-methylthiazol-5-yl)ethyl]-
681837-50-3 [RN]
1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzo[d]azoline-2,3-dione
1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]indole-2,3-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3096/0131073 [DBID]
ZINC02492015 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 467.0±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.9±3.0 kJ/mol
Flash Point: 236.2±29.3 °C
Index of Refraction: 1.649
Molar Refractivity: 72.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.45
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 11.08
ACD/KOC (pH 5.5): 194.35
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 11.14
ACD/KOC (pH 7.4): 195.43
Polar Surface Area: 79 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 62.5±3.0 dyne/cm
Molar Volume: 199.8±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.75E-009  (Modified Grain method)
    Subcooled liquid VP: 5.08E-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):  330.1
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  315.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.81E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.058E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -11.808  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.838
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9374
   Biowin2 (Non-Linear Model)     :   0.9520
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3935  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5232  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1049
   Biowin6 (MITI Non-Linear Model):   0.0378
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6765
 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):  6.77E-005 Pa (5.08E-007 mm Hg)
  Log Koa (Koawin est  ): 13.838
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0443 
       Octanol/air (Koa) model:  16.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.615 
       Mackay model           :  0.78 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.4046 E-12 cm3/molecule-sec
      Half-Life =     0.551 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.614 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.698 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  160
      Log Koc:  2.204 

 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 = 0.860 (BCF = 7.24)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.81E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.536E+010  hours   (1.057E+009 days)
    Half-Life from Model Lake : 2.766E+011  hours   (1.153E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       1.16e-006       13.2         1000       
   Water     22.5            900          1000       
   Soil      77.4            1.8e+003     1000       
   Sediment  0.09            8.1e+003     0          
     Persistence Time: 1.44e+003 hr

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