ChemSpider 2D Image | 6-ethyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine | C16H24N2OS

6-ethyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

  • Molecular FormulaC16H24N2OS
  • Average mass292.440 Da
  • Monoisotopic mass292.160919 Da
  • ChemSpider ID3826358

More details:

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

(2-Amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)(1-piperidinyl)methanon [German] [ACD/IUPAC Name]
(2-Amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)(1-piperidinyl)methanone [ACD/IUPAC Name]
(2-Amino-6-éthyl-4,5,6,7-tétrahydro-1-benzothiophén-3-yl)(1-pipéridinyl)méthanone [French] [ACD/IUPAC Name]
(2-amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)(piperidin-1-yl)methanone
590351-61-4 [RN]
6-ethyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
Methanone, (2-amino-6-ethyl-4,5,6,7-tetrahydrobenzo[b]thien-3-yl)-1-piperidinyl- [ACD/Index Name]
(2-amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-piperidin-1-ylmethanone
(2-Amino-6-ethyl-4,5,6,7-tetrahydrobenzo[b]thiophen-3-yl)(piperidin-1-yl)methanone
(2-Amino-6-ethyl-4,5,6,7-tetrahydro-benzo[b]thiophen-3-yl)-piperidin-1-yl-methanone
More...

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

MFCD03422673 [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: 518.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.1±3.0 kJ/mol
    Flash Point: 267.4±30.1 °C
    Index of Refraction: 1.593
    Molar Refractivity: 85.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.69
    ACD/LogD (pH 5.5): 3.89
    ACD/BCF (pH 5.5): 530.61
    ACD/KOC (pH 5.5): 3104.48
    ACD/LogD (pH 7.4): 3.89
    ACD/BCF (pH 7.4): 530.66
    ACD/KOC (pH 7.4): 3104.73
    Polar Surface Area: 75 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 49.3±3.0 dyne/cm
    Molar Volume: 250.7±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.87E-008  (Modified Grain method)
    Subcooled liquid VP: 2.21E-006 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):  9.795
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8534.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.98E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.306E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -7.691  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.371
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9723
   Biowin2 (Non-Linear Model)     :   0.9345
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5231  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6745  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2221
   Biowin6 (MITI Non-Linear Model):   0.0430
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5287
 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):  0.000295 Pa (2.21E-006 mm Hg)
  Log Koa (Koawin est  ): 11.371
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0102 
       Octanol/air (Koa) model:  0.0577 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.269 
       Mackay model           :  0.449 
       Octanol/air (Koa) model:  0.822 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 173.1313 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.741 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.634 Hrs
   Fraction sorbed to airborne particulates (phi): 0.359 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.639E+004
      Log Koc:  4.421 

 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 = 2.133 (BCF = 135.8)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  4.98E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.01E+006  hours   (8.377E+004 days)
    Half-Life from Model Lake : 2.193E+007  hours   (9.139E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       0.00485         1.05         1000       
   Water     12              900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  1.33            8.1e+003     0          
     Persistence Time: 1.72e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement