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Search term: MF = 'C_{22}H_{19}NOS'
ChemSpider 2D Image | [2-(Benzylsulfanyl)phenyl](2,3-dihydro-1H-indol-1-yl)methanone | C22H19NOS

[2-(Benzylsulfanyl)phenyl](2,3-dihydro-1H-indol-1-yl)methanone

  • Molecular FormulaC22H19NOS
  • Average mass345.457 Da
  • Monoisotopic mass345.118744 Da
  • ChemSpider ID12895875

More details:

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

[2-(Benzylsulfanyl)phenyl](2,3-dihydro-1H-indol-1-yl)methanon [German] [ACD/IUPAC Name]
[2-(Benzylsulfanyl)phenyl](2,3-dihydro-1H-indol-1-yl)methanone [ACD/IUPAC Name]
[2-(Benzylsulfanyl)phényl](2,3-dihydro-1H-indol-1-yl)méthanone [French] [ACD/IUPAC Name]
Methanone, (2,3-dihydro-1H-indol-1-yl)[2-[(phenylmethyl)thio]phenyl]- [ACD/Index Name]
(2-BENZYLSULFANYLPHENYL)-(2,3-DIHYDROINDOL-1-YL)METHANONE
1-[2-(benzylsulfanyl)benzoyl]-2,3-dihydro-1H-indole
1-[2-(benzylthio)benzoyl]indoline
1H-indole, 2,3-dihydro-1-[2-[(phenylmethyl)thio]benzoyl]-
indolinyl 2-(phenylmethylthio)phenyl ketone
MFCD01447018

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 525.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.0±3.0 kJ/mol
    Flash Point: 271.8±30.1 °C
    Index of Refraction: 1.693
    Molar Refractivity: 104.7±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.39
    ACD/LogD (pH 5.5): 3.97
    ACD/BCF (pH 5.5): 609.21
    ACD/KOC (pH 5.5): 3427.19
    ACD/LogD (pH 7.4): 3.97
    ACD/BCF (pH 7.4): 609.21
    ACD/KOC (pH 7.4): 3427.19
    Polar Surface Area: 46 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 60.9±5.0 dyne/cm
    Molar Volume: 273.0±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) =  5.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.26E-010  (Modified Grain method)
    Subcooled liquid VP: 3.79E-008 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):  0.2082
       log Kow used: 5.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01848 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.301E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.27  (KowWin est)
  Log Kaw used:  -8.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9760
   Biowin2 (Non-Linear Model)     :   0.9597
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3287  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4911  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1738
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0033
 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):  5.05E-006 Pa (3.79E-008 mm Hg)
  Log Koa (Koawin est  ): 14.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.594 
       Octanol/air (Koa) model:  39 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.955 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.4666 E-12 cm3/molecule-sec
      Half-Life =     0.252 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.022 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.192E+005
      Log Koc:  5.076 

 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 = 3.358 (BCF = 2281)
       log Kow used: 5.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.792E+007  hours   (1.58E+006 days)
    Half-Life from Model Lake : 4.136E+008  hours   (1.723E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              84.60  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.87  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       0.00501         6.05         1000       
   Water     6.79            900          1000       
   Soil      65.7            1.8e+003     1000       
   Sediment  27.5            8.1e+003     0          
     Persistence Time: 2.45e+003 hr

    Click to predict properties on the Chemicalize site


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