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Search term: MF = 'C_{21}H_{19}NS'
ChemSpider 2D Image | 1-Methyl-3-[(5-methyl-2-thienyl)(phenyl)methyl]-1H-indole | C21H19NS

1-Methyl-3-[(5-methyl-2-thienyl)(phenyl)methyl]-1H-indole

  • Molecular FormulaC21H19NS
  • Average mass317.447 Da
  • Monoisotopic mass317.123810 Da
  • ChemSpider ID20272453

More details:

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

1H-Indole, 1-methyl-3-[(5-methyl-2-thienyl)phenylmethyl]- [ACD/Index Name]
1-Methyl-3-[(5-methyl-2-thienyl)(phenyl)methyl]-1H-indol [German] [ACD/IUPAC Name]
1-Methyl-3-[(5-methyl-2-thienyl)(phenyl)methyl]-1H-indole [ACD/IUPAC Name]
1-Méthyl-3-[(5-méthyl-2-thiényl)(phényl)méthyl]-1H-indole [French] [ACD/IUPAC Name]
1-METHYL-3-[(5-METHYLTHIOPHEN-2-YL)(PHENYL)METHYL]-1H-INDOLE
1-METHYL-3-[(5-METHYLTHIOPHEN-2-YL)(PHENYL)METHYL]INDOLE

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

Density: 1.1±0.1 g/cm3
Boiling Point: 470.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.5±3.0 kJ/mol
Flash Point: 238.4±27.3 °C
Index of Refraction: 1.637
Molar Refractivity: 100.5±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.15
ACD/LogD (pH 5.5): 5.83
ACD/BCF (pH 5.5): 15861.63
ACD/KOC (pH 5.5): 35334.29
ACD/LogD (pH 7.4): 5.83
ACD/BCF (pH 7.4): 15861.63
ACD/KOC (pH 7.4): 35334.29
Polar Surface Area: 33 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 42.3±7.0 dyne/cm
Molar Volume: 280.1±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) =  6.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-008  (Modified Grain method)
    Subcooled liquid VP: 4.93E-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):  0.01346
       log Kow used: 6.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0036471 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.15E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.538E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.86  (KowWin est)
  Log Kaw used:  -5.477  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.337
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8338
   Biowin2 (Non-Linear Model)     :   0.8106
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3700  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2576  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1015
   Biowin6 (MITI Non-Linear Model):   0.0099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6236
 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):  6.57E-005 Pa (4.93E-007 mm Hg)
  Log Koa (Koawin est  ): 12.337
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0456 
       Octanol/air (Koa) model:  0.533 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.622 
       Mackay model           :  0.785 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 236.7766 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.542 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.704 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.967E+006
      Log Koc:  6.598 

 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 = 4.581 (BCF = 3.814e+004)
       log Kow used: 6.86 (estimated)

 Volatilization from Water:
    Henry LC:  8.15E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.28E+004  hours   (533.4 days)
    Half-Life from Model Lake : 1.398E+005  hours   (5825 days)

 Removal In Wastewater Treatment:
    Total removal:              93.77  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.00  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       0.0163          1.08         1000       
   Water     2.23            900          1000       
   Soil      29.9            1.8e+003     1000       
   Sediment  67.9            8.1e+003     0          
     Persistence Time: 3.02e+003 hr

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