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Search term: MF = 'C_{16}H_{10}O_{3}S'
ChemSpider 2D Image | 2-[(2E)-3-(2-Thienyl)-2-propenoyl]-1H-indene-1,3(2H)-dione | C16H10O3S

2-[(2E)-3-(2-Thienyl)-2-propenoyl]-1H-indene-1,3(2H)-dione

  • Molecular FormulaC16H10O3S
  • Average mass282.314 Da
  • Monoisotopic mass282.035065 Da
  • ChemSpider ID4832121

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Indene-1,3(2H)-dione, 2-[(2E)-1-oxo-3-(2-thienyl)-2-propen-1-yl]- [ACD/Index Name]
2-[(2E)-3-(2-Thienyl)-2-propenoyl]-1H-inden-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-[(2E)-3-(2-Thienyl)-2-propenoyl]-1H-indene-1,3(2H)-dione [ACD/IUPAC Name]
2-[(2E)-3-(2-Thiényl)-2-propenoyl]-1H-indène-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-((2E)-3-(2-thienyl)prop-2-enoyl)-2-hydrocyclopenta[1,2-a]benzene-1,3-dione
2-(3-(2-THIENYL)PROP-2-ENOYL)INDANE-1,3-DIONE
2-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]-2,3-dihydro-1H-indene-1,3-dione
2-[(E)-3-(2-thienyl)-2-propenoyl]-1H-indene-1,3(2H)-dione
2-[(E)-3-thiophen-2-ylprop-2-enoyl]indene-1,3-dione
904085-81-0 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 519.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.2±3.0 kJ/mol
Flash Point: 267.8±30.1 °C
Index of Refraction: 1.693
Molar Refractivity: 77.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 6.45
ACD/KOC (pH 5.5): 55.84
ACD/LogD (pH 7.4): 0.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.34
Polar Surface Area: 79 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 65.7±3.0 dyne/cm
Molar Volume: 201.1±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-008  (Modified Grain method)
    Subcooled liquid VP: 8.86E-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):  13.03
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  203.29 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.12E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.730E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -11.679  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.279
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6336
   Biowin2 (Non-Linear Model)     :   0.0863
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5078  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3738  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3078
   Biowin6 (MITI Non-Linear Model):   0.0866
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1152
 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):  0.000118 Pa (8.86E-007 mm Hg)
  Log Koa (Koawin est  ): 15.279
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0254 
       Octanol/air (Koa) model:  467 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.478 
       Mackay model           :  0.67 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.9927 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  67.8327 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.104 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.892 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.574 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1887
      Log Koc:  3.276 

 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 = 1.234 (BCF = 17.13)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  5.12E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.921E+010  hours   (8.006E+008 days)
    Half-Life from Model Lake : 2.096E+011  hours   (8.734E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       8.43e-007       3.63         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.05            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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