ChemSpider 2D Image | 3-(Chloromethyl)-1-(methylsulfonyl)-6-indolinethiol | C10H12ClNO2S2

3-(Chloromethyl)-1-(methylsulfonyl)-6-indolinethiol

  • Molecular FormulaC10H12ClNO2S2
  • Average mass277.791 Da
  • Monoisotopic mass276.999786 Da
  • ChemSpider ID344803

More details:






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

1H-Indole-6-thiol, 3-(chloromethyl)-2,3-dihydro-1-(methylsulfonyl)- [ACD/Index Name]
3-(Chlormethyl)-1-(methylsulfonyl)-6-indolinthiol [German] [ACD/IUPAC Name]
3-(chloromethyl)-1-(methylsulfonyl)-2,3-dihydro-1H-indole-6-thiol
3-(Chloromethyl)-1-(methylsulfonyl)-6-indolinethiol [ACD/IUPAC Name]
3-(Chlorométhyl)-1-(méthylsulfonyl)-6-indolinethiol [French] [ACD/IUPAC Name]
3-(Chloromethyl)-1-(methylsulfonyl)-2,3-dihydro-1H-indol-6-yl hydrosulfide
3-Chloromethyl-1-methanesulfonyl-2,3-dihydro-1H-indole-6-thiol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL316071/

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

AIDS149608 [DBID]
AIDS-149608 [DBID]
NSC684666 [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: 427.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.2±3.0 kJ/mol
Flash Point: 212.1±31.5 °C
Index of Refraction: 1.646
Molar Refractivity: 68.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.95
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 31.46
ACD/KOC (pH 5.5): 386.06
ACD/LogD (pH 7.4): 1.09
ACD/BCF (pH 7.4): 1.94
ACD/KOC (pH 7.4): 23.75
Polar Surface Area: 85 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 60.3±5.0 dyne/cm
Molar Volume: 189.0±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.1E-007  (Modified Grain method)
    Subcooled liquid VP: 8.35E-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):  15.81
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.135 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.27E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.479E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -4.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.197
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5586
   Biowin2 (Non-Linear Model)     :   0.0987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3373  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2778  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0287
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2802
 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):  0.00111 Pa (8.35E-006 mm Hg)
  Log Koa (Koawin est  ): 8.197
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00269 
       Octanol/air (Koa) model:  3.86E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0887 
       Mackay model           :  0.177 
       Octanol/air (Koa) model:  0.00308 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.6210 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.342 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.133 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  593.5
      Log Koc:  2.773 

 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 = 2.022 (BCF = 105.1)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  5.27E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1853  hours   (77.22 days)
    Half-Life from Model Lake : 2.036E+004  hours   (848.3 days)

 Removal In Wastewater Treatment:
    Total removal:              13.76  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.113           2.69         1000       
   Water     17.8            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  1.38            8.1e+003     0          
     Persistence Time: 1.08e+003 hr




                    

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