ChemSpider 2D Image | Tamsulosin | C20H28N2O5S

Tamsulosin

  • Molecular FormulaC20H28N2O5S
  • Average mass408.512 Da
  • Monoisotopic mass408.171906 Da
  • ChemSpider ID114457
  • defined stereocentres - 1 of 1 defined stereocentres


More details:



Featured data source



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

(R)-5-[2-[[2-(2-Ethoxyphenoxy)ethyl]amino]propyl]-2-methoxybenzenesulfonamide
106133-20-4 [RN]
5-[(2R)-2-{[2-(2-Ethoxyphenoxy)ethyl]amino}propyl]-2-methoxybenzenesulfonamide [ACD/IUPAC Name]
5-[(2R)-2-{[2-(2-Éthoxyphénoxy)éthyl]amino}propyl]-2-méthoxybenzènesulfonamide [French] [ACD/IUPAC Name]
5-[(2R)-2-{[2-(2-Ethoxyphenoxy)ethyl]amino}propyl]-2-methoxybenzolsulfonamid [German] [ACD/IUPAC Name]
5-{(2R)-2-[(2-{[2-(ethyloxy)phenyl]oxy}ethyl)amino]propyl}-2-(methyloxy)benzenesulfonamide
6750
Benzenesulfonamide, 5-[(2R)-2-[[2-(2-ethoxyphenoxy)ethyl]amino]propyl]-2-methoxy- [ACD/Index Name]
G3P28OML5I
More...

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

C07124 [DBID]
LY-253351 [DBID]
YM-617 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 595.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.7±3.0 kJ/mol
Flash Point: 313.9±32.9 °C
Index of Refraction: 1.553
Molar Refractivity: 109.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): -0.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.77
ACD/BCF (pH 7.4): 1.07
ACD/KOC (pH 7.4): 14.83
Polar Surface Area: 108 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 342.8±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) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.96E-011  (Modified Grain method)
    Subcooled liquid VP: 5.56E-009 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):  215.9
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6141 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.95E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.859E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (KowWin est)
  Log Kaw used:  -12.694  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.164
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1573
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0716  (months      )
   Biowin4 (Primary Survey Model) :   3.4645  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2164
   Biowin6 (MITI Non-Linear Model):   0.0261
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4310
 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):  7.41E-007 Pa (5.56E-009 mm Hg)
  Log Koa (Koawin est  ): 15.164
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.05 
       Octanol/air (Koa) model:  358 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.1226 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.827 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.928E+005
      Log Koc:  5.285 

 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 = 1.200 (BCF = 15.84)
       log Kow used: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  4.95E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.391E+011  hours   (9.961E+009 days)
    Half-Life from Model Lake : 2.608E+012  hours   (1.087E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  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       6.87e-006       1.65         1000       
   Water     15              1.44e+003    1000       
   Soil      84.8            2.88e+003    1000       
   Sediment  0.122           1.3e+004     0          
     Persistence Time: 2.34e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form