ChemSpider 2D Image | Tianeptine | C21H25ClN2O4S

Tianeptine

  • Molecular FormulaC21H25ClN2O4S
  • Average mass436.952 Da
  • Monoisotopic mass436.122345 Da
  • ChemSpider ID62102

More details:

Featured data source
The Merck Index Online

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

0T493YFU8O
169293-31-6 [RN]
191172-75-5 [RN]
250-059-3 [EINECS]
66981-73-5 [RN]
7-[(3-Chlor-6-methyl-5,5-dioxido-6,11-dihydrodibenzo[c,f][1,2]thiazepin-11-yl)amino]heptansäure [German] [ACD/IUPAC Name]
7-[(3-Chloro-6-methyl-5,5-dioxido-6,11-dihydrodibenzo[c,f][1,2]thiazepin-11-yl)amino]heptanoic acid [ACD/IUPAC Name]
Acide 7-[(3-chloro-6-méthyl-5,5-dioxydo-6,11-dihydrodibenzo[c,f][1,2]thiazépin-11-yl)amino]heptanoïque [French] [ACD/IUPAC Name]
AKU7QFL9ZT
Heptanoic acid, 7-[(3-chloro-6,11-dihydro-6-methyl-5,5-dioxidodibenzo[c,f][1,2]thiazepin-11-yl)amino]- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4906 [DBID]
BRN 1232295 [DBID]
D02575 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 609.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.1±3.0 kJ/mol
Flash Point: 322.2±34.3 °C
Index of Refraction: 1.639
Molar Refractivity: 113.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.57
ACD/LogD (pH 5.5): 0.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.82
ACD/LogD (pH 7.4): 0.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.71
Polar Surface Area: 95 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 64.4±5.0 dyne/cm
Molar Volume: 316.5±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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  653.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  329.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-015  (Modified Grain method)
    Subcooled liquid VP: 2.82E-012 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):  0.7099
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.805 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Vinyl/Allyl Halides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.180E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -11.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.764
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6547
   Biowin2 (Non-Linear Model)     :   0.0357
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4494  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5456  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0337
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6927
 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):  3.76E-010 Pa (2.82E-012 mm Hg)
  Log Koa (Koawin est  ): 12.764
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.98E+003 
       Octanol/air (Koa) model:  1.43 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.2691 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.575 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.253330 E-17 cm3/molecule-sec
      Half-Life =     0.914 Days (at 7E11 mol/cm3)
      Half-Life =     21.945 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8985
      Log Koc:  3.954 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.999E+009  hours   (3.333E+008 days)
    Half-Life from Model Lake : 8.726E+010  hours   (3.636E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.0639          1.09         1000       
   Water     38.4            900          1000       
   Soil      61.5            1.8e+003     1000       
   Sediment  0.1             8.1e+003     0          
     Persistence Time: 753 hr

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