ChemSpider 2D Image | Alfuzosin | C19H27N5O4

Alfuzosin

  • Molecular FormulaC19H27N5O4
  • Average mass389.449 Da
  • Monoisotopic mass389.206299 Da
  • ChemSpider ID2008

More details:



Featured data source



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

2-furancarboxamide, N-[3-[(4-amino-6,7-dimethoxy-2-quinazolinyl)methylamino]propyl]tetrahydro- [ACD/Index Name]
5357
81403-80-7 [RN]
90347YTW5F
Alfoten
ALFUZOSIN, (R)-
ALFUZOSIN, (S)-
alfuzosina [Spanish]
alfuzosine [French]
More...

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

H9XPE51RF2 [DBID]
HSDB 7290 [DBID]
KBio3_001866 [DBID]
KBioGR_001616 [DBID]
Prestwick0_000322 [DBID]
Prestwick1_000322 [DBID]
SL 77499 [DBID]
SL-7749910 [DBID]
SPBio_000429 [DBID]
SPBio_002244 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      G04CA01 Wikidata Q2736873
    • Compound Source:

      synthetic; SL-77499 Microsource [01505263]
    • Bio Activity:

      Adrenergic Receptor MedChem Express HY-B0192
      Alfuzosin is an ?1 adrenergic receptor antagonist used to treat benign prostatic hyperplasia (BPH).; Target: ?1 adrenergic receptor; Alfuzosin, a new quinazoline derivative, acts as a selective and competitive antagonist of alpha 1-adrenoceptor-mediated contraction of prostatic, prostatic capsule, bladder base and proximal urethral smooth muscle, thereby reducing the tone of these structures. MedChem Express HY-B0192
      Antihypertensive agent; Zerenex Molecular [ZBioX-0003]
      GPCR/G protein MedChem Express HY-B0192
      GPCR/G protein; MedChem Express HY-B0192

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.621
Molar Refractivity: 107.6±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: -1.00
ACD/LogD (pH 5.5): -1.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.43
Polar Surface Area: 112 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 60.6±3.0 dyne/cm
Molar Volume: 306.1±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.56E-013  (Modified Grain method)
    Subcooled liquid VP: 1.43E-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):  91.89
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4085.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.47E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.543E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -17.412  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.272
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2497
   Biowin2 (Non-Linear Model)     :   0.0525
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7696  (months      )
   Biowin4 (Primary Survey Model) :   3.2394  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0671
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6579
 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):  1.91E-008 Pa (1.43E-010 mm Hg)
  Log Koa (Koawin est  ): 19.272
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  157 
       Octanol/air (Koa) model:  4.59E+006 
   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 = 242.1438 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.530 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    :  1310
      Log Koc:  3.117 

 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 = 0.732 (BCF = 5.392)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  9.47E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.22E+016  hours   (5.084E+014 days)
    Half-Life from Model Lake : 1.331E+017  hours   (5.546E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       7.83e-009       1.06         1000       
   Water     26.3            1.44e+003    1000       
   Soil      73.6            2.88e+003    1000       
   Sediment  0.0891          1.3e+004     0          
     Persistence Time: 1.76e+003 hr




                    

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