ChemSpider 2D Image | SB-271,046 | C20H22ClN3O3S2

SB-271,046

  • Molecular FormulaC20H22ClN3O3S2
  • Average mass451.990 Da
  • Monoisotopic mass451.079102 Da
  • ChemSpider ID4471579

More details:






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

5-Chlor-N-[4-methoxy-3-(1-piperazinyl)phenyl]-3-methyl-1-benzothiophen-2-sulfonamid [German] [ACD/IUPAC Name]
5-Chloro-N-[4-methoxy-3-(1-piperazinyl)phenyl]-3-methyl-1-benzothiophene-2-sulfonamide [ACD/IUPAC Name]
5-Chloro-N-[4-méthoxy-3-(1-pipérazinyl)phényl]-3-méthyl-1-benzothiophène-2-sulfonamide [French] [ACD/IUPAC Name]
5-chloro-N-[4-methoxy-3-(piperazin-1-yl)phenyl]-3-methyl-1-benzothiophene-2-sulfonamide
Benzo[b]thiophene-2-sulfonamide, 5-chloro-N-[4-methoxy-3-(1-piperazinyl)phenyl]-3-methyl- [ACD/Index Name]
SB 271046
SB-271,046 [Wiki]
[209481-20-9]
209481-20-9 [RN]
5-Chloro-3-methyl-benzo[b]thiophene-2-sulfonic acid (4-methoxy-3-piperazin-1-yl-phenyl)-amide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SB-271046 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 664.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.7±3.0 kJ/mol
Flash Point: 355.5±34.3 °C
Index of Refraction: 1.662
Molar Refractivity: 119.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.66
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 1.10
ACD/KOC (pH 5.5): 6.03
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 26.50
ACD/KOC (pH 7.4): 145.83
Polar Surface Area: 107 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 58.6±3.0 dyne/cm
Molar Volume: 322.7±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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-013  (Modified Grain method)
    Subcooled liquid VP: 5.82E-011 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):  2.325
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.53554 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.888E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -13.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.738
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4851
   Biowin2 (Non-Linear Model)     :   0.0238
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6304  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7942  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3126
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7897
 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):  7.76E-009 Pa (5.82E-011 mm Hg)
  Log Koa (Koawin est  ): 17.738
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  387 
       Octanol/air (Koa) model:  1.34E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 311.9017 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.691 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.549E+005
      Log Koc:  5.190 

 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 = 2.728 (BCF = 534.8)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.879E+011  hours   (4.116E+010 days)
    Half-Life from Model Lake : 1.078E+013  hours   (4.49E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              53.37  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.87  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       5.48e-005       0.823        1000       
   Water     3.64            4.32e+003    1000       
   Soil      91.4            8.64e+003    1000       
   Sediment  4.91            3.89e+004    0          
     Persistence Time: 8.48e+003 hr




                    

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