ChemSpider 2D Image | 1-(2-Thienylmethyl)piperidine | C10H15NS

1-(2-Thienylmethyl)piperidine

  • Molecular FormulaC10H15NS
  • Average mass181.298 Da
  • Monoisotopic mass181.092514 Da
  • ChemSpider ID10551380

More details:

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

1-(2-Thienylmethyl)piperidin [German] [ACD/IUPAC Name]
1-(2-Thienylmethyl)piperidine [ACD/IUPAC Name]
1-(2-Thiénylméthyl)pipéridine [French] [ACD/IUPAC Name]
1-(Thiophen-2-ylmethyl)piperidine
91253-06-4 [RN]
Piperidine, 1-(2-thienylmethyl)- [ACD/Index Name]
[91253-06-4] [RN]
1-[(thiophen-2-yl)methyl]piperidine
1-Thiophen-2-ylmethyl-piperidine
MFCD18916956
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 246.9±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.4±3.0 kJ/mol
    Flash Point: 103.1±20.4 °C
    Index of Refraction: 1.569
    Molar Refractivity: 54.2±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.43
    ACD/LogD (pH 5.5): -0.13
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.01
    ACD/LogD (pH 7.4): 1.39
    ACD/BCF (pH 7.4): 3.23
    ACD/KOC (pH 7.4): 33.81
    Polar Surface Area: 31 Å2
    Polarizability: 21.5±0.5 10-24cm3
    Surface Tension: 44.0±3.0 dyne/cm
    Molar Volume: 165.3±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  271.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00333  (Modified Grain method)
    Subcooled liquid VP: 0.00879 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):  1748
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2876.7 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 :   1.65E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.545E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -4.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.101
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4560
   Biowin2 (Non-Linear Model)     :   0.1432
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5437  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2982  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1555
   Biowin6 (MITI Non-Linear Model):   0.1063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1325
 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):  1.17 Pa (0.00879 mm Hg)
  Log Koa (Koawin est  ): 7.101
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.56E-006 
       Octanol/air (Koa) model:  3.1E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.24E-005 
       Mackay model           :  0.000205 
       Octanol/air (Koa) model:  0.000248 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.9740 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.035 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000149 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2596
      Log Koc:  3.414 

 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 = 1.554 (BCF = 35.82)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      479.2  hours   (19.96 days)
    Half-Life from Model Lake :       5340  hours   (222.5 days)

 Removal In Wastewater Treatment:
    Total removal:               5.22  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0984          2.07         1000       
   Water     19.9            900          1000       
   Soil      79.6            1.8e+003     1000       
   Sediment  0.389           8.1e+003     0          
     Persistence Time: 1e+003 hr

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