ChemSpider 2D Image | Silodosin | C25H32F3N3O4

Silodosin

  • Molecular FormulaC25H32F3N3O4
  • Average mass495.534 Da
  • Monoisotopic mass495.234497 Da
  • ChemSpider ID4471557
  • defined stereocentres - 1 of 1 defined stereocentres


More details:



Featured data source



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

1-(3-Hydroxypropyl)-5-[(2R)-2-({2-[2-(2,2,2-trifluorethoxy)phenoxy]ethyl}amino)propyl]-7-indolincarboxamid [German] [ACD/IUPAC Name]
1-(3-hydroxypropyl)-5-[(2R)-2-({2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl}amino)propyl]-2,3-dihydro-1H-indole-7-carboxamide
1-(3-Hydroxypropyl)-5-[(2R)-2-({2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl}amino)propyl]-7-indolinecarboxamide [ACD/IUPAC Name]
1-(3-Hydroxypropyl)-5-[(2R)-2-({2-[2-(2,2,2-trifluoroéthoxy)phénoxy]éthyl}amino)propyl]-7-indolinecarboxamide [French] [ACD/IUPAC Name]
160970-54-7 [RN]
1H-Indole-7-carboxamide, 2,3-dihydro-1-(3-hydroxypropyl)-5-[(2R)-2-[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]amino]propyl]- [ACD/Index Name]
8043
CUZ39LUY82
Silodosin [INN]
silodosina [Spanish] [INN]
More...

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

D01965 [DBID]
KAD-3213 [DBID]
KMD 3213 [DBID]
KMD-3213 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 601.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.1±3.0 kJ/mol
Flash Point: 317.5±31.5 °C
Index of Refraction: 1.552
Molar Refractivity: 126.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): -0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.16
ACD/BCF (pH 7.4): 2.00
ACD/KOC (pH 7.4): 21.93
Polar Surface Area: 97 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 396.7±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-016  (Modified Grain method)
    Subcooled liquid VP: 5.19E-014 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):  0.344
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.1328 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.237E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -19.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.073
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6818
   Biowin2 (Non-Linear Model)     :   0.2057
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2006  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9657  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1206
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1662
 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):  6.92E-012 Pa (5.19E-014 mm Hg)
  Log Koa (Koawin est  ): 23.073
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.34E+005 
       Octanol/air (Koa) model:  2.9E+010 
   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 = 112.0677 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.145 Hrs
   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    :  1.623E+004
      Log Koc:  4.210 

 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 = 1.668 (BCF = 46.53)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.578E+017  hours   (3.157E+016 days)
    Half-Life from Model Lake : 8.266E+018  hours   (3.444E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       9.2e-008        2.29         1000       
   Water     4.14            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  1.43            3.89e+004    0          
     Persistence Time: 8.05e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form