ChemSpider 2D Image | SB-399885 | C18H21Cl2N3O4S

SB-399885

  • Molecular FormulaC18H21Cl2N3O4S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5293842

More details:

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

402713-80-8 [RN]
Benzenesulfonamide, N-(3,5-dichloro-2-methoxyphenyl)-4-methoxy-3-(1-piperazinyl)- [ACD/Index Name]
N-(3,5-Dichlor-2-methoxyphenyl)-4-methoxy-3-(1-piperazinyl)benzolsulfonamid [German] [ACD/IUPAC Name]
N-(3,5-Dichloro-2-methoxyphenyl)-4-methoxy-3-(1-piperazinyl)benzenesulfonamide [ACD/IUPAC Name]
N-(3,5-Dichloro-2-méthoxyphényl)-4-méthoxy-3-(1-pipérazinyl)benzènesulfonamide [French] [ACD/IUPAC Name]
N-(3,5-Dichloro-2-methoxyphenyl)-4-methoxy-3-(piperazin-1-yl)benzenesulfonamide
DB1680000
N-(3,5-dichloro-2-methoxyphenyl)-4-methoxy-3-(piperazin-1-yl)benzene-1-sulfonamide
N-(3,5-Dichloro-2-methoxyphenyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide

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

SB 399885 [DBID]
SB-399,885 [DBID]
SB399885 [DBID]
SB-399885 [DBID] [Wiki]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      5-HT Receptors Tocris Bioscience 3189
      5-HT6 Receptors Tocris Bioscience 3189
      7-TM Receptors Tocris Bioscience 3189
      Potent and selective 5-HT6 antagonist Tocris Bioscience 3189
      Potent, brain penetrant, orally active 5-HT6 antagonist. Displays > 200-fold selectivity for 5-HT6 over other 5-HT receptors (pKi values are 9.11, 8.81 and 9.02 for human recombinant, native rat and native human 5-HT6 receptors respectively). Tocris Bioscience 3189
      Potent, brain penetrant, orally active 5-HT6 antagonist. Displays > 200-fold selectivity for 5-HT6 over other 5-HT receptors (pKi values are 9.11, 8.81 and 9.02 for human recombinant, native rat and native human 5-HT6 receptors respectively). Tocris Bioscience 3189

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.31E-012  (Modified Grain method)
    Subcooled liquid VP: 9.03E-010 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):  12.61
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8337 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.41E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.007E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -13.415  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.045
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3826
   Biowin2 (Non-Linear Model)     :   0.0184
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4530  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7826  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1437
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6263
 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):  1.2E-007 Pa (9.03E-010 mm Hg)
  Log Koa (Koawin est  ): 17.045
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.9 
       Octanol/air (Koa) model:  2.72E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.7584 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.840 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.831E+004
      Log Koc:  4.263 

 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 = 2.098 (BCF = 125.4)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  9.41E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.315E+012  hours   (5.477E+010 days)
    Half-Life from Model Lake : 1.434E+013  hours   (5.975E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       2.6e-006        1.68         1000       
   Water     4.54            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.711           3.89e+004    0          
     Persistence Time: 7.75e+003 hr

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