ChemSpider 2D Image | 2-[1-Benzyl-3-(methylsulfanyl)-1H-indol-2-yl]-N-(1-hydroxy-2-methyl-2-propanyl)acetamide | C22H26N2O2S

2-[1-Benzyl-3-(methylsulfanyl)-1H-indol-2-yl]-N-(1-hydroxy-2-methyl-2-propanyl)acetamide

  • Molecular FormulaC22H26N2O2S
  • Average mass382.519 Da
  • Monoisotopic mass382.171509 Da
  • ChemSpider ID957123

More details:

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

1H-Indole-2-acetamide, N-(2-hydroxy-1,1-dimethylethyl)-3-(methylthio)-1-(phenylmethyl)- [ACD/Index Name]
2-[1-Benzyl-3-(methylsulfanyl)-1H-indol-2-yl]-N-(1-hydroxy-2-methyl-2-propanyl)acetamid [German] [ACD/IUPAC Name]
2-[1-Benzyl-3-(methylsulfanyl)-1H-indol-2-yl]-N-(1-hydroxy-2-methyl-2-propanyl)acetamide [ACD/IUPAC Name]
2-[1-Benzyl-3-(méthylsulfanyl)-1H-indol-2-yl]-N-(1-hydroxy-2-méthyl-2-propanyl)acétamide [French] [ACD/IUPAC Name]
2-(1-Benzyl-3-methylsulfanyl-1H-indol-2-yl)-N-(2-hydroxy-1,1-dimethyl-ethyl)-acetamide
2-(1-benzyl-3-methylsulfanylindol-2-yl)-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
2-[1-benzyl-3-(methylsulfanyl)-1H-indol-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
2-[1-BENZYL-3-(METHYLSULFANYL)INDOL-2-YL]-N-(1-HYDROXY-2-METHYLPROPAN-2-YL)ACETAMIDE
296246-02-1 [RN]
N-(2-hydroxy-tert-butyl)-2-[3-methylthio-1-benzylindol-2-yl]acetamide

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

A1674/0071385 [DBID]
AG-205/37066119 [DBID]
BAS 01508501 [DBID]
ChemDiv2_005191 [DBID]
ZINC00862770 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 653.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 101.1±3.0 kJ/mol
    Flash Point: 348.7±31.5 °C
    Index of Refraction: 1.603
    Molar Refractivity: 112.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.23
    ACD/LogD (pH 5.5): 4.85
    ACD/BCF (pH 5.5): 2879.12
    ACD/KOC (pH 5.5): 10416.77
    ACD/LogD (pH 7.4): 4.85
    ACD/BCF (pH 7.4): 2879.12
    ACD/KOC (pH 7.4): 10416.77
    Polar Surface Area: 80 Å2
    Polarizability: 44.7±0.5 10-24cm3
    Surface Tension: 44.1±7.0 dyne/cm
    Molar Volume: 328.4±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-015  (Modified Grain method)
    Subcooled liquid VP: 3.93E-013 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):  2.118
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.6168 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.066E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -16.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.072
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9331
   Biowin2 (Non-Linear Model)     :   0.8848
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1946  (months      )
   Biowin4 (Primary Survey Model) :   3.4136  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0573
   Biowin6 (MITI Non-Linear Model):   0.0073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9158
 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):  5.24E-011 Pa (3.93E-013 mm Hg)
  Log Koa (Koawin est  ): 20.072
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.73E+004 
       Octanol/air (Koa) model:  2.9E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.5358 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.590 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.13E+005
      Log Koc:  5.053 

 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 = 1.597 (BCF = 39.5)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.179E+014  hours   (3.408E+013 days)
    Half-Life from Model Lake : 8.923E+015  hours   (3.718E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       2.56e-005       1.18         1000       
   Water     8.71            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.72            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

    Click to predict properties on the Chemicalize site


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