ChemSpider 2D Image | 2-{[2-(4-Chlorophenyl)-1H-indol-3-yl]sulfanyl}ethanamine | C16H15ClN2S

2-{[2-(4-Chlorophenyl)-1H-indol-3-yl]sulfanyl}ethanamine

  • Molecular FormulaC16H15ClN2S
  • Average mass302.822 Da
  • Monoisotopic mass302.064453 Da
  • ChemSpider ID1544409

More details:

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

2-{[2-(4-Chlorophenyl)-1H-indol-3-yl]sulfanyl}ethanamine [ACD/IUPAC Name]
2-{[2-(4-Chlorophényl)-1H-indol-3-yl]sulfanyl}éthanamine [French] [ACD/IUPAC Name]
2-{[2-(4-Chlorphenyl)-1H-indol-3-yl]sulfanyl}ethanamin [German] [ACD/IUPAC Name]
Ethanamine, 2-[[2-(4-chlorophenyl)-1H-indol-3-yl]thio]- [ACD/Index Name]
(2-([2-(4-Chlorophenyl)-1h-indol-3-yl]thio)ethyl)amine
(2-{[2-(4-Chlorophenyl)-1H-indol-3-yl]thio}ethyl)amine
2-((2-(4-chlorophenyl)-1h-indol-3-yl)thio)ethan-1-amine
2-[[2-(4-chlorophenyl)-1H-indol-3-yl]sulfanyl]ethanamine
2-{[2-(4-chlorophenyl)-1H-indol-3-yl]sulfanyl}ethan-1-amine
2-{[2-(4-chlorophenyl)-1H-indol-3-yl]thio}ethanamine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 512.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.3±3.0 kJ/mol
    Flash Point: 263.5±30.1 °C
    Index of Refraction: 1.719
    Molar Refractivity: 88.7±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.03
    ACD/LogD (pH 5.5): 1.46
    ACD/BCF (pH 5.5): 1.49
    ACD/KOC (pH 5.5): 6.79
    ACD/LogD (pH 7.4): 2.86
    ACD/BCF (pH 7.4): 37.92
    ACD/KOC (pH 7.4): 173.18
    Polar Surface Area: 67 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 66.2±5.0 dyne/cm
    Molar Volume: 224.8±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-009  (Modified Grain method)
    Subcooled liquid VP: 1.28E-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):  39.15
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0422 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-013  atm-m3/mole
   Group Method:   1.38E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.924E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -11.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5748
   Biowin2 (Non-Linear Model)     :   0.1000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3478  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2888  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0153
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1004
 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):  1.71E-005 Pa (1.28E-007 mm Hg)
  Log Koa (Koawin est  ): 15.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.176 
       Octanol/air (Koa) model:  359 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.864 
       Mackay model           :  0.934 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 241.6338 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.531 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.899 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.079E+005
      Log Koc:  5.706 

 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 = 2.445 (BCF = 278.5)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.383E+009  hours   (3.076E+008 days)
    Half-Life from Model Lake : 8.054E+010  hours   (3.356E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       1e-005          1.06         1000       
   Water     10.8            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  3.08            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

    Click to predict properties on the Chemicalize site


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