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ChemSpider 2D Image | 2-(2-Ethyl-1-piperidinyl)-1-(2-thienyl)ethanone | C13H19NOS

2-(2-Ethyl-1-piperidinyl)-1-(2-thienyl)ethanone

  • Molecular FormulaC13H19NOS
  • Average mass237.361 Da
  • Monoisotopic mass237.118729 Da
  • ChemSpider ID2788391

More details:

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

2-(2-Ethyl-1-piperidinyl)-1-(2-thienyl)ethanon [German] [ACD/IUPAC Name]
2-(2-Ethyl-1-piperidinyl)-1-(2-thienyl)ethanone [ACD/IUPAC Name]
2-(2-Éthyl-1-pipéridinyl)-1-(2-thiényl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-(2-ethyl-1-piperidinyl)-1-(2-thienyl)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 360.2±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.6±3.0 kJ/mol
Flash Point: 171.7±22.3 °C
Index of Refraction: 1.532
Molar Refractivity: 68.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 1.90
ACD/KOC (pH 5.5): 16.58
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 68.66
ACD/KOC (pH 7.4): 598.78
Polar Surface Area: 49 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 221.6±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.52E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000256 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):  184.1
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3313.7 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 :   9.59E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.971E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -5.407  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.137
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4361
   Biowin2 (Non-Linear Model)     :   0.0457
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3974  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1951  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2541
   Biowin6 (MITI Non-Linear Model):   0.0930
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3851
 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):  0.0341 Pa (0.000256 mm Hg)
  Log Koa (Koawin est  ): 9.137
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.79E-005 
       Octanol/air (Koa) model:  0.000337 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00316 
       Mackay model           :  0.00698 
       Octanol/air (Koa) model:  0.0262 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.7371 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.029 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00507 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1430
      Log Koc:  3.155 

 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 = 1.333 (BCF = 21.53)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  9.59E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9407  hours   (392 days)
    Half-Life from Model Lake : 1.028E+005  hours   (4281 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       0.0793          2.06         1000       
   Water     17              900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  2.12            8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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