ChemSpider 2D Image | 2-chloro-1-(1-(methylsulfonyl)indolin-5-yl)ethanone | C11H12ClNO3S

2-chloro-1-(1-(methylsulfonyl)indolin-5-yl)ethanone

  • Molecular FormulaC11H12ClNO3S
  • Average mass273.736 Da
  • Monoisotopic mass273.022644 Da
  • ChemSpider ID1881918

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

2-Chlor-1-[1-(methylsulfonyl)-2,3-dihydro-1H-indol-5-yl]ethanon [German] [ACD/IUPAC Name]
2-chloro-1-(1-(methylsulfonyl)indolin-5-yl)ethanone
2-Chloro-1-[1-(methylsulfonyl)-2,3-dihydro-1H-indol-5-yl]ethanone [ACD/IUPAC Name]
2-Chloro-1-[1-(méthylsulfonyl)-2,3-dihydro-1H-indol-5-yl]éthanone [French] [ACD/IUPAC Name]
851288-79-4 [RN]
Ethanone, 2-chloro-1-[2,3-dihydro-1-(methylsulfonyl)-1H-indol-5-yl]- [ACD/Index Name]
[851288-79-4] [RN]
2-?chloro-?1-?[2,?3-?dihydro-?1-?(methylsulfonyl)?-?1H-?indol-?5-?yl]?-Ethanone
2-chloro-1-(1-methanesulfonyl-2,3-dihydro-1H-indol-5-yl)ethan-1-one
2-Chloro-1-(1-methanesulfonyl-2,3-dihydro-1H-indol-5-yl)-ethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03407312 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 478.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.3±3.0 kJ/mol
    Flash Point: 243.3±31.5 °C
    Index of Refraction: 1.616
    Molar Refractivity: 65.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.90
    ACD/LogD (pH 5.5): 1.53
    ACD/BCF (pH 5.5): 8.58
    ACD/KOC (pH 5.5): 162.16
    ACD/LogD (pH 7.4): 1.53
    ACD/BCF (pH 7.4): 8.58
    ACD/KOC (pH 7.4): 162.16
    Polar Surface Area: 63 Å2
    Polarizability: 26.0±0.5 10-24cm3
    Surface Tension: 59.7±5.0 dyne/cm
    Molar Volume: 187.5±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) =  0.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.95E-007  (Modified Grain method)
    Subcooled liquid VP: 1.1E-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):  2523
       log Kow used: 0.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6390.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.067E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.98  (KowWin est)
  Log Kaw used:  -7.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5127
   Biowin2 (Non-Linear Model)     :   0.0398
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3986  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3300  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1245
   Biowin6 (MITI Non-Linear Model):   0.0151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0846
 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):  0.00147 Pa (1.1E-005 mm Hg)
  Log Koa (Koawin est  ): 8.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00205 
       Octanol/air (Koa) model:  3.9E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0688 
       Mackay model           :  0.141 
       Octanol/air (Koa) model:  0.00311 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 180.1325 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.713 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.947500 E-17 cm3/molecule-sec
      Half-Life =     0.588 Days (at 7E11 mol/cm3)
      Half-Life =     14.123 Hrs
   Fraction sorbed to airborne particulates (phi): 0.105 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  168.8
      Log Koc:  2.227 

 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: 0.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.59E+005  hours   (2.746E+004 days)
    Half-Life from Model Lake : 7.189E+006  hours   (2.995E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.0172          1.29         1000       
   Water     42.2            900          1000       
   Soil      57.7            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 941 hr

    Click to predict properties on the Chemicalize site


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