ChemSpider 2D Image | 1-[(3-Methyl-2-thienyl)methyl]-4-piperidinol | C11H17NOS

1-[(3-Methyl-2-thienyl)methyl]-4-piperidinol

  • Molecular FormulaC11H17NOS
  • Average mass211.324 Da
  • Monoisotopic mass211.103088 Da
  • ChemSpider ID2115493

More details:

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

1-[(3-Methyl-2-thienyl)methyl]-4-piperidinol [ACD/IUPAC Name]
1-[(3-Methyl-2-thienyl)methyl]-4-piperidinol [German] [ACD/IUPAC Name]
1-[(3-Méthyl-2-thiényl)méthyl]-4-pipéridinol [French] [ACD/IUPAC Name]
4-Piperidinol, 1-[(3-methyl-2-thienyl)methyl]- [ACD/Index Name]
1-((3-methylthiophen-2-yl)methyl)piperidin-4-ol
1-[(3-METHYLTHIOPHEN-2-YL)METHYL]PIPERIDIN-4-OL
414885-19-1 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 339.8±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.6±3.0 kJ/mol
Flash Point: 159.3±26.5 °C
Index of Refraction: 1.594
Molar Refractivity: 60.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.05
ACD/LogD (pH 5.5): -0.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.95
ACD/BCF (pH 7.4): 2.13
ACD/KOC (pH 7.4): 38.06
Polar Surface Area: 52 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 178.6±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62E-006  (Modified Grain method)
    Subcooled liquid VP: 1.79E-005 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):  8644
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60953 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 :   6.67E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.428E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -8.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.504
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6551
   Biowin2 (Non-Linear Model)     :   0.3728
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5625  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3158  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2533
   Biowin6 (MITI Non-Linear Model):   0.1024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1166
 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):  0.00239 Pa (1.79E-005 mm Hg)
  Log Koa (Koawin est  ): 10.504
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00126 
       Octanol/air (Koa) model:  0.00783 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0434 
       Mackay model           :  0.0914 
       Octanol/air (Koa) model:  0.385 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.7394 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.919 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0674 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  210.3
      Log Koc:  2.323 

 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 = 0.791 (BCF = 6.182)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  6.67E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.276E+007  hours   (5.317E+005 days)
    Half-Life from Model Lake : 1.392E+008  hours   (5.8E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       0.000683        1.84         1000       
   Water     24.2            900          1000       
   Soil      75.7            1.8e+003     1000       
   Sediment  0.0872          8.1e+003     0          
     Persistence Time: 1.38e+003 hr

Click to predict properties on the Chemicalize site


Advertisement