ChemSpider 2D Image | 1-(thiophene-2-carbonyl)-2,3-dihydroindole | C13H11NOS

1-(thiophene-2-carbonyl)-2,3-dihydroindole

  • Molecular FormulaC13H11NOS
  • Average mass229.298 Da
  • Monoisotopic mass229.056137 Da
  • ChemSpider ID681917

More details:

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

1-(thiophene-2-carbonyl)-2,3-dihydro-1H-indole
1-(thiophene-2-carbonyl)-2,3-dihydroindole
2,3-Dihydro-1H-indol-1-yl(2-thienyl)methanon [German] [ACD/IUPAC Name]
2,3-Dihydro-1H-indol-1-yl(2-thienyl)methanone [ACD/IUPAC Name]
2,3-Dihydro-1H-indol-1-yl(2-thiényl)méthanone [French] [ACD/IUPAC Name]
Methanone, (2,3-dihydro-1H-indol-1-yl)-2-thienyl- [ACD/Index Name]
(2,3-Dihydro-indol-1-yl)-thiophen-2-yl-methanone
1-(2-thienylcarbonyl)indoline
1H-indole, 2,3-dihydro-1-(2-thienylcarbonyl)-
2,3-dihydro-1H-indol-1-yl(thiophen-2-yl)methanone
More...

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

AG-670/36001040 [DBID]
IFLab1_005805 [DBID]
MLS000106106 [DBID]
SMR000103076 [DBID]
ZINC00272902 [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: 382.8±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.1±3.0 kJ/mol
    Flash Point: 185.3±25.7 °C
    Index of Refraction: 1.665
    Molar Refractivity: 65.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.21
    ACD/LogD (pH 5.5): 2.92
    ACD/BCF (pH 5.5): 97.51
    ACD/KOC (pH 5.5): 923.38
    ACD/LogD (pH 7.4): 2.92
    ACD/BCF (pH 7.4): 97.52
    ACD/KOC (pH 7.4): 923.40
    Polar Surface Area: 49 Å2
    Polarizability: 25.9±0.5 10-24cm3
    Surface Tension: 56.5±3.0 dyne/cm
    Molar Volume: 176.1±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-006  (Modified Grain method)
    Subcooled liquid VP: 4.13E-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):  129.2
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  74.209 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.62E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.749E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -6.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.348
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9032
   Biowin2 (Non-Linear Model)     :   0.9535
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5634  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6538  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1782
   Biowin6 (MITI Non-Linear Model):   0.0949
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6416
 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):  0.00551 Pa (4.13E-005 mm Hg)
  Log Koa (Koawin est  ): 9.348
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000545 
       Octanol/air (Koa) model:  0.000547 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0193 
       Mackay model           :  0.0418 
       Octanol/air (Koa) model:  0.0419 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.5645 E-12 cm3/molecule-sec
      Half-Life =     0.388 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.656 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0305 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  503.1
      Log Koc:  2.702 

 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 = 1.442 (BCF = 27.68)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  6.62E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.339E+005  hours   (5580 days)
    Half-Life from Model Lake : 1.461E+006  hours   (6.088E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       0.0466          9.31         1000       
   Water     14.7            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  0.208           8.1e+003     0          
     Persistence Time: 1.59e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement