ChemSpider 2D Image | 1-(2,3-dihydroindol-1-yl)-2-(phenylthio)ethanone | C16H15NOS

1-(2,3-dihydroindol-1-yl)-2-(phenylthio)ethanone

  • Molecular FormulaC16H15NOS
  • Average mass269.361 Da
  • Monoisotopic mass269.087433 Da
  • ChemSpider ID643687

More details:






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

1-(2,3-dihydro-1H-indol-1-yl)-2-(phenylsulfanyl)-1-ethanone
1-(2,3-Dihydro-1H-indol-1-yl)-2-(phenylsulfanyl)ethanon [German] [ACD/IUPAC Name]
1-(2,3-Dihydro-1H-indol-1-yl)-2-(phenylsulfanyl)ethanone [ACD/IUPAC Name]
1-(2,3-Dihydro-1H-indol-1-yl)-2-(phénylsulfanyl)éthanone [French] [ACD/IUPAC Name]
1-(2,3-dihydroindol-1-yl)-2-(phenylthio)ethanone
Ethanone, 1-(2,3-dihydro-1H-indol-1-yl)-2-(phenylthio)- [ACD/Index Name]
1-(2,3-dihydroindol-1-yl)-2-phenylsulfanylethanone
1-(2,3-Dihydro-indol-1-yl)-2-phenylsulfanyl-ethanone
1-[(phenylthio)acetyl]indoline
1H-indole, 2,3-dihydro-1-[(phenylthio)acetyl]-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge3_003107 [DBID]
MLS000534424 [DBID]
SMR000141860 [DBID]
ZINC00159589 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 486.4±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.2±3.0 kJ/mol
Flash Point: 248.0±26.8 °C
Index of Refraction: 1.669
Molar Refractivity: 79.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 231.36
ACD/KOC (pH 5.5): 1713.78
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 231.36
ACD/KOC (pH 7.4): 1713.83
Polar Surface Area: 46 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 57.7±5.0 dyne/cm
Molar Volume: 214.2±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.27E-007  (Modified Grain method)
    Subcooled liquid VP: 4.66E-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):  39.67
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.615 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.028E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -8.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.391
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0122
   Biowin2 (Non-Linear Model)     :   0.9860
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4969  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6009  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1248
   Biowin6 (MITI Non-Linear Model):   0.0605
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5883
 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):  0.000621 Pa (4.66E-006 mm Hg)
  Log Koa (Koawin est  ): 11.391
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00483 
       Octanol/air (Koa) model:  0.0604 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.149 
       Mackay model           :  0.279 
       Octanol/air (Koa) model:  0.829 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.9116 E-12 cm3/molecule-sec
      Half-Life =     0.290 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.477 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.214 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7569
      Log Koc:  3.879 

 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 = 1.705 (BCF = 50.66)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.335E+006  hours   (3.056E+005 days)
    Half-Life from Model Lake : 8.002E+007  hours   (3.334E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       0.0012          6.96         1000       
   Water     12.5            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.372           8.1e+003     0          
     Persistence Time: 1.79e+003 hr




                    

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