ChemSpider 2D Image | 2-[1-Methyl-3-(phenylsulfanyl)-1H-indol-2-yl]acetohydrazide | C17H17N3OS

2-[1-Methyl-3-(phenylsulfanyl)-1H-indol-2-yl]acetohydrazide

  • Molecular FormulaC17H17N3OS
  • Average mass311.401 Da
  • Monoisotopic mass311.109222 Da
  • ChemSpider ID598738

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

1H-Indole-2-acetic acid, 1-methyl-3-(phenylthio)-, hydrazide [ACD/Index Name]
2-[1-Methyl-3-(phenylsulfanyl)-1H-indol-2-yl]acetohydrazid [German] [ACD/IUPAC Name]
2-[1-Methyl-3-(phenylsulfanyl)-1H-indol-2-yl]acetohydrazide [ACD/IUPAC Name]
2-[1-Méthyl-3-(phénylsulfanyl)-1H-indol-2-yl]acétohydrazide [French] [ACD/IUPAC Name]
2-(1-methyl-3-phenylsulfanylindol-2-yl)acetohydrazide
2-(1-methyl-3-phenylthioindol-2-yl)acetohydrazide
2-[1-METHYL-3-(PHENYLSULFANYL)INDOL-2-YL]ACETOHYDRAZIDE
329210-41-5 [RN]
AC1LEJBQ
AGN-PC-0JUY22
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00054943 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 573.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.0±3.0 kJ/mol
    Flash Point: 300.9±28.7 °C
    Index of Refraction: 1.666
    Molar Refractivity: 90.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.69
    ACD/LogD (pH 5.5): 2.73
    ACD/BCF (pH 5.5): 69.80
    ACD/KOC (pH 5.5): 726.08
    ACD/LogD (pH 7.4): 2.73
    ACD/BCF (pH 7.4): 70.07
    ACD/KOC (pH 7.4): 728.83
    Polar Surface Area: 85 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 52.0±7.0 dyne/cm
    Molar Volume: 243.9±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.95E-011  (Modified Grain method)
    Subcooled liquid VP: 5.55E-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):  24.22
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1827 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.71E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.682E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -14.501  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.591
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7821
   Biowin2 (Non-Linear Model)     :   0.7237
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4582  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3348  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5686
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0060
 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):  7.4E-007 Pa (5.55E-009 mm Hg)
  Log Koa (Koawin est  ): 17.591
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.05 
       Octanol/air (Koa) model:  9.57E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.9072 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.586 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.184E+005
      Log Koc:  5.503 

 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 = 1.679 (BCF = 47.71)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  7.71E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.34E+013  hours   (5.584E+011 days)
    Half-Life from Model Lake : 1.462E+014  hours   (6.091E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       1.4e-007        1.17         1000       
   Water     12.5            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.349           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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