ChemSpider 2D Image | 2-(4-Ethylphenyl)-1-(4-morpholinyl)ethanethione | C14H19NOS

2-(4-Ethylphenyl)-1-(4-morpholinyl)ethanethione

  • Molecular FormulaC14H19NOS
  • Average mass249.372 Da
  • Monoisotopic mass249.118729 Da
  • ChemSpider ID237712

More details:

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

14182-64-0 [RN]
2-(4-Ethylphenyl)-1-(4-morpholinyl)ethanethione [ACD/IUPAC Name]
2-(4-Éthylphényl)-1-(4-morpholinyl)éthanethione [French] [ACD/IUPAC Name]
2-(4-Ethylphenyl)-1-(4-morpholinyl)ethanthion [German] [ACD/IUPAC Name]
Ethanethione, 2-(4-ethylphenyl)-1-(4-morpholinyl)- [ACD/Index Name]
142-20-1 [RN]
2-(4-ethylphenyl)-1-(morpholin-4-yl)ethane-1-thione
2-(4-ethylphenyl)-1-(morpholin-4-yl)ethanethione
2-(4-Ethylphenyl)-1-morpholinoethanethione
4-[2-(4-ethylphenyl)ethanethioyl]morpholine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv3_000227 [DBID]
EU-0066782 [DBID]
NSC112673 [DBID]
ZINC00225467 [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: 378.4±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.6±3.0 kJ/mol
Flash Point: 182.6±30.7 °C
Index of Refraction: 1.585
Molar Refractivity: 74.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 52.36
ACD/KOC (pH 5.5): 591.69
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 52.37
ACD/KOC (pH 7.4): 591.72
Polar Surface Area: 45 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 221.2±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-005  (Modified Grain method)
    Subcooled liquid VP: 9.81E-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):  310.3
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  152.05 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.153E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -5.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.197
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6010
   Biowin2 (Non-Linear Model)     :   0.4710
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4355  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5466  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0992
   Biowin6 (MITI Non-Linear Model):   0.0631
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1740
 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):  0.0131 Pa (9.81E-005 mm Hg)
  Log Koa (Koawin est  ): 8.197
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000229 
       Octanol/air (Koa) model:  3.86E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00822 
       Mackay model           :  0.018 
       Octanol/air (Koa) model:  0.00308 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.9719 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.862 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0131 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  262.8
      Log Koc:  2.420 

 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 = 1.000 (BCF = 10)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.669E+004  hours   (1529 days)
    Half-Life from Model Lake : 4.004E+005  hours   (1.668E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       0.0667          1.72         1000       
   Water     24.9            900          1000       
   Soil      75              1.8e+003     1000       
   Sediment  0.126           8.1e+003     0          
     Persistence Time: 997 hr

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