ChemSpider 2D Image | 7'-HYDROXYDOXAZOSIN | C23H25N5O6

7'-HYDROXYDOXAZOSIN

  • Molecular FormulaC23H25N5O6
  • Average mass467.474 Da
  • Monoisotopic mass467.180481 Da
  • ChemSpider ID113679

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

[4-(4-Amino-6,7-dimethoxy-2-chinazolinyl)-1-piperazinyl](6-hydroxy-2,3-dihydro-1,4-benzodioxin-2-yl)methanon [German] [ACD/IUPAC Name]
[4-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl](6-hydroxy-2,3-dihydro-1,4-benzodioxin-2-yl)methanone [ACD/IUPAC Name]
[4-(4-Amino-6,7-diméthoxy-2-quinazolinyl)-1-pipérazinyl](6-hydroxy-2,3-dihydro-1,4-benzodioxin-2-yl)méthanone [French] [ACD/IUPAC Name]
102932-28-5 [RN]
102932-29-6 [RN]
6'-Hydroxy Doxazosin
7'-HYDROXYDOXAZOSIN
Methanone, [4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl](2,3-dihydro-6-hydroxy-1,4-benzodioxin-2-yl)- [ACD/Index Name]
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-2-yl)methanone
1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-[(2,3-dihydro-6-hydroxy-1,4-benzodioxin-2-yl)carbonyl-piperazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

S1I8M9BX3P [DBID]
UNII:S1I8M9BX3P [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 774.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 116.7±3.0 kJ/mol
Flash Point: 422.4±35.7 °C
Index of Refraction: 1.675
Molar Refractivity: 123.1±0.3 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -0.06
ACD/LogD (pH 5.5): 0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.98
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 7.4): 3.29
ACD/KOC (pH 7.4): 78.70
Polar Surface Area: 133 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 70.7±3.0 dyne/cm
Molar Volume: 327.7±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) =  1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  667.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.51E-017  (Modified Grain method)
    Subcooled liquid VP: 6.77E-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):  186.9
       log Kow used: 1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.581 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.08E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.472E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -22.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.148
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9396
   Biowin2 (Non-Linear Model)     :   0.9921
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5460  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3305  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2036
   Biowin6 (MITI Non-Linear Model):   0.0092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4886
 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):  9.03E-012 Pa (6.77E-014 mm Hg)
  Log Koa (Koawin est  ): 24.148
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.32E+005 
       Octanol/air (Koa) model:  3.45E+011 
   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 = 480.7243 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.020 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  6.558E+005
      Log Koc:  5.817 

 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 = 0.536 (BCF = 3.435)
       log Kow used: 1.61 (estimated)

 Volatilization from Water:
    Henry LC:  7.08E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.788E+021  hours   (7.45E+019 days)
    Half-Life from Model Lake : 1.951E+022  hours   (8.127E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       1.23e-010       0.534        1000       
   Water     34.4            4.32e+003    1000       
   Soil      65.5            8.64e+003    1000       
   Sediment  0.0965          3.89e+004    0          
     Persistence Time: 2.21e+003 hr




                    

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