ChemSpider 2D Image | 2-Methyl-3-[1-piperidinyl(2-thienyl)methyl]-1H-indole | C19H22N2S

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

  • Molecular FormulaC19H22N2S
  • Average mass310.456 Da
  • Monoisotopic mass310.150360 Da
  • ChemSpider ID3326112

More details:

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

1H-Indole, 2-methyl-3-(1-piperidinyl-2-thienylmethyl)- [ACD/Index Name]
2-Methyl-3-[1-piperidinyl(2-thienyl)methyl]-1H-indol [German] [ACD/IUPAC Name]
2-Methyl-3-[1-piperidinyl(2-thienyl)methyl]-1H-indole [ACD/IUPAC Name]
2-Méthyl-3-[1-pipéridinyl(2-thiényl)méthyl]-1H-indole [French] [ACD/IUPAC Name]
2-Methyl-3-[piperidin-1-yl(2-thienyl)methyl]-1H-indole
2-[(2-methylindol-3-yl)piperidylmethyl]thiophene
2-methyl-3-[piperidin-1-yl(thiophen-2-yl)methyl]-1H-indole
537012-32-1 [RN]

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

EU-0013978 [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: 465.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.7±3.0 kJ/mol
Flash Point: 235.5±27.3 °C
Index of Refraction: 1.664
Molar Refractivity: 95.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 2.71
ACD/KOC (pH 5.5): 11.53
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 106.77
ACD/KOC (pH 7.4): 454.95
Polar Surface Area: 47 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 55.0±3.0 dyne/cm
Molar Volume: 257.9±3.0 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) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.39E-009  (Modified Grain method)
    Subcooled liquid VP: 3.59E-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):  4.168
       log Kow used: 5.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5291 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.263E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  -9.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.175
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4492
   Biowin2 (Non-Linear Model)     :   0.0454
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1834  (months      )
   Biowin4 (Primary Survey Model) :   3.0433  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1084
   Biowin6 (MITI Non-Linear Model):   0.0092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8455
 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):  4.79E-005 Pa (3.59E-007 mm Hg)
  Log Koa (Koawin est  ): 14.175
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0627 
       Octanol/air (Koa) model:  36.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.694 
       Mackay model           :  0.834 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 332.3948 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.169 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.764 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.038E+006
      Log Koc:  6.016 

 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 = 3.282 (BCF = 1912)
       log Kow used: 5.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.263E+007  hours   (1.776E+006 days)
    Half-Life from Model Lake :  4.65E+008  hours   (1.938E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              82.41  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.70  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       0.000359        0.772        1000       
   Water     5.51            1.44e+003    1000       
   Soil      70.2            2.88e+003    1000       
   Sediment  24.3            1.3e+004     0          
     Persistence Time: 3.68e+003 hr

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