ChemSpider 2D Image | 4-(2-(Ethylamino)ethyl)-2-methyl-5-((methylthio)methyl)-3-pyridinol | C12H20N2OS

4-(2-(Ethylamino)ethyl)-2-methyl-5-((methylthio)methyl)-3-pyridinol

  • Molecular FormulaC12H20N2OS
  • Average mass240.365 Da
  • Monoisotopic mass240.129639 Da
  • ChemSpider ID143048

More details:

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

3-Pyridinol, 4-(2-(ethylamino)ethyl)-2-methyl-5-((methylthio)methyl)-
3-Pyridinol, 4-[2-(ethylamino)ethyl]-2-methyl-5-[(methylthio)methyl]- [ACD/Index Name]
4-(2-(Ethylamino)ethyl)-2-methyl-5-((methylthio)methyl)-3-pyridinol
4-[2-(Ethylamino)ethyl]-2-methyl-5-[(methylsulfanyl)methyl]-3-pyridinol [ACD/IUPAC Name]
4-[2-(Ethylamino)ethyl]-2-methyl-5-[(methylsulfanyl)methyl]-3-pyridinol [German] [ACD/IUPAC Name]
4-[2-(Éthylamino)éthyl]-2-méthyl-5-[(méthylsulfanyl)méthyl]-3-pyridinol [French] [ACD/IUPAC Name]
4-[2-(ethylamino)ethyl]-2-methyl-5-(methylsulfanylmethyl)pyridin-3-ol
61711-37-3 [RN]
66735-56-6 [RN]
Tamitinol [BAN] [INN]

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

Emd 21657 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 434.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.7±3.0 kJ/mol
Flash Point: 216.6±27.3 °C
Index of Refraction: 1.562
Molar Refractivity: 71.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.35
ACD/LogD (pH 5.5): -0.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.39
Polar Surface Area: 70 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 218.8±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) =  1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-006  (Modified Grain method)
    Subcooled liquid VP: 1.63E-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):  1.013e+004
       log Kow used: 1.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1295.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.19E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.152E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (KowWin est)
  Log Kaw used:  -12.766  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8575
   Biowin2 (Non-Linear Model)     :   0.7559
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3849  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4281  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0990
   Biowin6 (MITI Non-Linear Model):   0.0268
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0317
 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):  0.00217 Pa (1.63E-005 mm Hg)
  Log Koa (Koawin est  ): 14.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00138 
       Octanol/air (Koa) model:  67 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0475 
       Mackay model           :  0.0994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.4776 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.093 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0735 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.953E+004
      Log Koc:  4.470 

 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 = 0.589 (BCF = 3.88)
       log Kow used: 1.67 (estimated)

 Volatilization from Water:
    Henry LC:  4.19E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.166E+011  hours   (9.027E+009 days)
    Half-Life from Model Lake : 2.363E+012  hours   (9.847E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       4.8e-008        2.19         1000       
   Water     29.5            900          1000       
   Soil      70.4            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.26e+003 hr

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