ChemSpider 2D Image | Metitepine | C20H24N2S2

Metitepine

  • Molecular FormulaC20H24N2S2
  • Average mass356.548 Da
  • Monoisotopic mass356.138092 Da
  • ChemSpider ID3963

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

(±)-1-[10,11-Dihydro-8-(methylthio)dibenzo[b,f]thiepin-10-yl]-4-methylpiperazine
(±)-8-Methylthio-10-(4-methylpiperazino)-10,11-dihydrodibenzo[b,f]thiepine
1-Methyl-4-[8-(methylsulfanyl)-10,11-dihydrodibenzo[b,f]thiepin-10-yl]piperazin [German] [ACD/IUPAC Name]
1-Methyl-4-[8-(methylsulfanyl)-10,11-dihydrodibenzo[b,f]thiepin-10-yl]piperazine [ACD/IUPAC Name]
1-Méthyl-4-[8-(méthylsulfanyl)-10,11-dihydrodibenzo[b,f]thiépin-10-yl]pipérazine [French] [ACD/IUPAC Name]
20229-30-5 [RN]
3207
55D94103HL
Methiothepin
methyl 11-(4-methyl-1-piperazinyl)-10,11-dihydrodibenzo[b,f]thiepin-2-yl sulfide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:64203 [DBID]
AE-641/00612014 [DBID]
BRN 0626221 [DBID]
DivK1c_000913 [DBID]
KBio1_000913 [DBID]
KBio3_002423 [DBID]
KBioGR_001504 [DBID]
nchembio873-comp38 [DBID]
NCI60_002300 [DBID]
NINDS_000913 [DBID]
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  • Miscellaneous
    • Chemical Class:

      A dibenzothiepine that is 10,11-dihydrodibenzo[<ital>b,f</ital>]thiepine bearing additional methylthio and 4-methylpiperazin-1-yl substituents at positions 8 and 10 respectively. Potent 5-HT<smallsub> 2</smallsub> antagonist, also active as 5-HT<smallsub>1</smallsub> antagonist. Differentiates 5-HT<smallsub>1D</smallsub> sub-types. Also displays affinity for rodent 5-HT<smallsub>5B</smallsub>, 5-HT <smallsub>5A</smallsub>, 5-HT<smallsub>7</smallsub> and 5-HT<smallsub>6</smallsub> receptors (pK1 values are 6.6, 7.0, 8.4 and 8.7 respectively). ChEBI CHEBI:64203

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

Density: 1.3±0.1 g/cm3
Boiling Point: 462.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.4±3.0 kJ/mol
Flash Point: 233.8±28.7 °C
Index of Refraction: 1.689
Molar Refractivity: 108.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 1.91
ACD/KOC (pH 5.5): 10.16
ACD/LogD (pH 7.4): 3.18
ACD/BCF (pH 7.4): 92.70
ACD/KOC (pH 7.4): 492.22
Polar Surface Area: 57 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 60.1±5.0 dyne/cm
Molar Volume: 283.4±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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-009  (Modified Grain method)
    Subcooled liquid VP: 1.93E-007 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):  0.5368
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.958 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.07E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.613E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -11.539  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.129
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2220
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8268  (months      )
   Biowin4 (Primary Survey Model) :   2.6888  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4464
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7095
 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):  2.57E-005 Pa (1.93E-007 mm Hg)
  Log Koa (Koawin est  ): 16.129
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.117 
       Octanol/air (Koa) model:  3.3E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.808 
       Mackay model           :  0.903 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 234.0337 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.548 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.856 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.322E+006
      Log Koc:  6.121 

 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 = 2.835 (BCF = 683.9)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  7.07E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.564E+010  hours   (6.515E+008 days)
    Half-Life from Model Lake : 1.706E+011  hours   (7.108E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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       2.15e-006       1.1          1000       
   Water     7.47            1.44e+003    1000       
   Soil      83.5            2.88e+003    1000       
   Sediment  9.08            1.3e+004     0          
     Persistence Time: 3.14e+003 hr




                    

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