ChemSpider 2D Image | 1-[2-(2-METHYLPHENOXY)ETHYL]-3-(4-METHYLPIPERAZINE-1-CARBOTHIOYL)INDOLE | C23H27N3OS

1-[2-(2-METHYLPHENOXY)ETHYL]-3-(4-METHYLPIPERAZINE-1-CARBOTHIOYL)INDOLE

  • Molecular FormulaC23H27N3OS
  • Average mass393.545 Da
  • Monoisotopic mass393.187469 Da
  • ChemSpider ID2788195

More details:

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

[1-[2-(2-methylphenoxy)ethyl]-3-indolyl]-(4-methyl-1-piperazinyl)methanethione
{1-[2-(2-Methylphenoxy)ethyl]-1H-indol-3-yl}(4-methyl-1-piperazinyl)methanethione [ACD/IUPAC Name]
{1-[2-(2-Méthylphénoxy)éthyl]-1H-indol-3-yl}(4-méthyl-1-pipérazinyl)méthanethione [French] [ACD/IUPAC Name]
{1-[2-(2-Methylphenoxy)ethyl]-1H-indol-3-yl}(4-methyl-1-piperazinyl)methanthion [German] [ACD/IUPAC Name]
1-[2-(2-METHYLPHENOXY)ETHYL]-3-(4-METHYLPIPERAZINE-1-CARBOTHIOYL)-1H-INDOLE
1-[2-(2-METHYLPHENOXY)ETHYL]-3-(4-METHYLPIPERAZINE-1-CARBOTHIOYL)INDOLE
Methanethione, [1-[2-(2-methylphenoxy)ethyl]-1H-indol-3-yl](4-methyl-1-piperazinyl)- [ACD/Index Name]
(4-Methyl-piperazin-1-yl)-[1-(2-o-tolyloxy-ethyl)-1H-indol-3-yl]-methanethione
[1-[2-(2-methylphenoxy)ethyl]indol-3-yl]-(4-methylpiperazin-1-yl)methanethione
{1-[2-(2-methylphenoxy)ethyl]-1H-indol-3-yl}(4-methylpiperazin-1-yl)methanethione
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 559.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.1±3.0 kJ/mol
    Flash Point: 291.9±32.9 °C
    Index of Refraction: 1.627
    Molar Refractivity: 118.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.85
    ACD/LogD (pH 5.5): 3.76
    ACD/BCF (pH 5.5): 355.14
    ACD/KOC (pH 5.5): 1903.09
    ACD/LogD (pH 7.4): 4.06
    ACD/BCF (pH 7.4): 713.54
    ACD/KOC (pH 7.4): 3823.67
    Polar Surface Area: 53 Å2
    Polarizability: 47.0±0.5 10-24cm3
    Surface Tension: 43.4±7.0 dyne/cm
    Molar Volume: 334.4±7.0 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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.14E-011  (Modified Grain method)
    Subcooled liquid VP: 6.88E-009 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):  2.591
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1216 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.027E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -12.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.122
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7517
   Biowin2 (Non-Linear Model)     :   0.6713
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8875  (months      )
   Biowin4 (Primary Survey Model) :   3.2060  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0719
   Biowin6 (MITI Non-Linear Model):   0.0140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3669
 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):  9.17E-007 Pa (6.88E-009 mm Hg)
  Log Koa (Koawin est  ): 17.122
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.27 
       Octanol/air (Koa) model:  3.25E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 412.7746 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.657 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.213E+005
      Log Koc:  5.507 

 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 = 3.015 (BCF = 1036)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.52E+010  hours   (3.967E+009 days)
    Half-Life from Model Lake : 1.039E+012  hours   (4.327E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              71.19  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.56  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       9.58e-006       0.622        1000       
   Water     6.81            1.44e+003    1000       
   Soil      79.2            2.88e+003    1000       
   Sediment  13.9            1.3e+004     0          
     Persistence Time: 3.31e+003 hr

    Click to predict properties on the Chemicalize site


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