ChemSpider 2D Image | Tedatioxetine | C18H21NS

Tedatioxetine

  • Molecular FormulaC18H21NS
  • Average mass283.431 Da
  • Monoisotopic mass283.139465 Da
  • ChemSpider ID8054590

More details:






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

4-{2-[(4-Methylphenyl)sulfanyl]phenyl}piperidin [German] [ACD/IUPAC Name]
4-{2-[(4-Methylphenyl)sulfanyl]phenyl}piperidine [ACD/IUPAC Name]
4-{2-[(4-Méthylphényl)sulfanyl]phényl}pipéridine [French] [ACD/IUPAC Name]
508233-95-2 [RN]
5H681S8O3S
9280
Lu AA24530
Piperidine, 4-[2-[(4-methylphenyl)thio]phenyl]- [ACD/Index Name]
Tedatioxetina [Spanish] [INN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 411.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.4±3.0 kJ/mol
Flash Point: 202.5±28.7 °C
Index of Refraction: 1.625
Molar Refractivity: 88.8±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.08
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 2.04
ACD/KOC (pH 5.5): 7.70
ACD/LogD (pH 7.4): 2.20
ACD/BCF (pH 7.4): 6.76
ACD/KOC (pH 7.4): 25.47
Polar Surface Area: 37 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 48.7±5.0 dyne/cm
Molar Volume: 251.1±5.0 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) =  5.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-007  (Modified Grain method)
    Subcooled liquid VP: 5.02E-006 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):  2.255
       log Kow used: 5.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4068 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.91E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.903E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.67  (KowWin est)
  Log Kaw used:  -6.439  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.109
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8758
   Biowin2 (Non-Linear Model)     :   0.7770
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4476  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3450  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0786
   Biowin6 (MITI Non-Linear Model):   0.0303
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6833
 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):  0.000669 Pa (5.02E-006 mm Hg)
  Log Koa (Koawin est  ): 12.109
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00448 
       Octanol/air (Koa) model:  0.316 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.139 
       Mackay model           :  0.264 
       Octanol/air (Koa) model:  0.962 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.8023 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.062 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.202 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.981E+005
      Log Koc:  5.600 

 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 = 3.664 (BCF = 4612)
       log Kow used: 5.67 (estimated)

 Volatilization from Water:
    Henry LC:  8.91E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.106E+005  hours   (4610 days)
    Half-Life from Model Lake : 1.207E+006  hours   (5.029E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              90.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.33  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       0.0238          2.12         1000       
   Water     5.28            900          1000       
   Soil      48.6            1.8e+003     1000       
   Sediment  46.1            8.1e+003     0          
     Persistence Time: 2.44e+003 hr




                    

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