ChemSpider 2D Image | S-[2-(Diethylamino)ethyl] 3-pyridinecarbothioate | C12H18N2OS

S-[2-(Diethylamino)ethyl] 3-pyridinecarbothioate

  • Molecular FormulaC12H18N2OS
  • Average mass238.349 Da
  • Monoisotopic mass238.113983 Da
  • ChemSpider ID166254

More details:






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

3-Pyridinecarbothioate de S-[2-(diéthylamino)éthyle] [French] [ACD/IUPAC Name]
3-Pyridinecarbothioic acid, S-(2-(diethylamino)ethyl) ester
3-Pyridinecarbothioic acid, S-[2-(diethylamino)ethyl] ester [ACD/Index Name]
S-[2-(Diethylamino)ethyl] 3-pyridinecarbothioate [ACD/IUPAC Name]
S-[2-(Diethylamino)ethyl]-3-pyridincarbothioat [German] [ACD/IUPAC Name]
{[2-(DIETHYLAMINO)ETHYL]SULFANYL}(PYRIDIN-3-YL)METHANONE
57336-05-7 [RN]
Diethylaminoethanthionicotinate
Dislipid

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

Density: 1.1±0.1 g/cm3
Boiling Point: 333.1±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.6±3.0 kJ/mol
Flash Point: 155.2±26.8 °C
Index of Refraction: 1.548
Molar Refractivity: 69.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.38
ACD/LogD (pH 5.5): -1.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.96
Polar Surface Area: 59 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 217.9±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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.67E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000225 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):  1.024e+004
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69544 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.124E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -9.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.794
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2742
   Biowin2 (Non-Linear Model)     :   0.0142
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2035  (months      )
   Biowin4 (Primary Survey Model) :   3.1971  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1161
   Biowin6 (MITI Non-Linear Model):   0.0318
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0346
 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):  0.03 Pa (0.000225 mm Hg)
  Log Koa (Koawin est  ): 10.794
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0001 
       Octanol/air (Koa) model:  0.0153 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0036 
       Mackay model           :  0.00794 
       Octanol/air (Koa) model:  0.55 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.4384 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.278 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00577 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1530
      Log Koc:  3.185 

 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 = 0.595 (BCF = 3.931)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.808E+007  hours   (2.003E+006 days)
    Half-Life from Model Lake : 5.245E+008  hours   (2.185E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  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       0.000159        2.56         1000       
   Water     30.5            1.44e+003    1000       
   Soil      69.4            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.61e+003 hr




                    

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