ChemSpider 2D Image | R-Doxazosin | C23H25N5O5

R-Doxazosin

  • Molecular FormulaC23H25N5O5
  • Average mass451.475 Da
  • Monoisotopic mass451.185577 Da
  • ChemSpider ID5036405

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

[4-(4-Amino-6,7-dimethoxy-2-chinazolinyl)-1-piperazinyl][(2R)-2,3-dihydro-1,4-benzodioxin-2-yl]methanon [German] [ACD/IUPAC Name]
[4-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl][(2R)-2,3-dihydro-1,4-benzodioxin-2-yl]methanone [ACD/IUPAC Name]
[4-(4-Amino-6,7-diméthoxy-2-quinazolinyl)-1-pipérazinyl][(2R)-2,3-dihydro-1,4-benzodioxin-2-yl]méthanone [French] [ACD/IUPAC Name]
[4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
70918-17-1 [RN]
Methanone, [4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl][(2R)-2,3-dihydro-1,4-benzodioxin-2-yl]- [ACD/Index Name]
R-Doxazosin
(R)-Doxazosin
[4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl]-[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]methanone
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]methanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

F6HQ441M9W [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 718.0±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.9±3.0 kJ/mol
Flash Point: 388.0±35.7 °C
Index of Refraction: 1.658
Molar Refractivity: 121.2±0.3 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 0.65
ACD/LogD (pH 5.5): 0.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.17
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 7.33
ACD/KOC (pH 7.4): 139.80
Polar Surface Area: 112 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 65.0±3.0 dyne/cm
Molar Volume: 329.3±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  632.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-014  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  24.15
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.698 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.81E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.452E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -18.555  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.645
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8314
   Biowin2 (Non-Linear Model)     :   0.9845
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5250  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3139  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1952
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6647
 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):  1.36E-009 Pa (1.02E-011 mm Hg)
  Log Koa (Koawin est  ): 20.645
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E+003 
       Octanol/air (Koa) model:  1.08E+008 
   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 = 299.1855 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.740 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    :  4.049E+005
      Log Koc:  5.607 

 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 = 0.906 (BCF = 8.048)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  6.81E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.827E+017  hours   (7.612E+015 days)
    Half-Life from Model Lake : 1.993E+018  hours   (8.304E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       4.81e-009       0.858        1000       
   Water     20.9            4.32e+003    1000       
   Soil      79              8.64e+003    1000       
   Sediment  0.0955          3.89e+004    0          
     Persistence Time: 3.26e+003 hr

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