ChemSpider 2D Image | Vasocard | C19H25N5O4

Vasocard

  • Molecular FormulaC19H25N5O4
  • Average mass387.433 Da
  • Monoisotopic mass387.190643 Da
  • ChemSpider ID1166802
  • 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)-tetrahydro-2-furanyl]methanon [German] [ACD/IUPAC Name]
[4-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl][(2R)-tetrahydro-2-furanyl]methanone [ACD/IUPAC Name]
[4-(4-Amino-6,7-diméthoxy-2-quinazolinyl)-1-pipérazinyl][(2R)-tétrahydro-2-furanyl]méthanone [French] [ACD/IUPAC Name]
[4-(4-Amino-6,7-Dimethoxyquinazolin-2-Yl)piperazin-1-Yl][(2r)-Tetrahydrofuran-2-Yl]methanone
109351-34-0 [RN]
6,7-dimethoxy-2-{4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl}quinazolin-4-amine
Methanone, [4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl][(2R)-tetrahydro-2-furanyl]- [ACD/Index Name]
Vasocard
(R)-(4-(4-AMINO-6,7-DIMETHOXYQUINAZOLIN-2-YL)PIPERAZIN-1-YL)(TETRAHYDROFURAN-2-YL)METHANONE
(R)-Terazosin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Lopac-T-4680 [DBID]
NCGC00016026-01 [DBID]
NCGC00016903-01 [DBID]
NCGC00025191-01 [DBID]
Tocris-1506 [DBID]
ZINC00598034 [DBID]
ZINC01271441 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 664.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.7±3.0 kJ/mol
    Flash Point: 355.7±34.3 °C
    Index of Refraction: 1.636
    Molar Refractivity: 104.3±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.96
    ACD/LogD (pH 5.5): -0.50
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.23
    ACD/LogD (pH 7.4): 0.50
    ACD/BCF (pH 7.4): 1.36
    ACD/KOC (pH 7.4): 41.82
    Polar Surface Area: 103 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 64.1±3.0 dyne/cm
    Molar Volume: 290.7±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) =  1.47
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  558.17  (Adapted Stein & Brown method)
        Melting Pt (deg C):  239.77  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.67E-012  (Modified Grain method)
        MP  (exp database):  273 deg C
        Subcooled liquid VP: 8.97E-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):  204.5
           log Kow used: 1.47 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  11133 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aromatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.90E-020  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.163E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.47  (KowWin est)
      Log Kaw used:  -17.550  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  19.020
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2507
       Biowin2 (Non-Linear Model)     :   0.0539
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.7741  (months      )
       Biowin4 (Primary Survey Model) :   3.2423  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0033
       Biowin6 (MITI Non-Linear Model):   0.0041
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.1363
     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):  1.2E-007 Pa (8.97E-010 mm Hg)
      Log Koa (Koawin est  ): 19.020
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  25.1 
           Octanol/air (Koa) model:  2.57E+006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.999 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 264.3602 E-12 cm3/molecule-sec
          Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    29.131 Min
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1076
          Log Koc:  3.032 
    
     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 = 0.430 (BCF = 2.689)
           log Kow used: 1.47 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.9E-020 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  1.67E+016  hours   (6.959E+014 days)
        Half-Life from Model Lake : 1.822E+017  hours   (7.592E+015 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.96  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.87  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       2.59e-009       0.971        1000       
       Water     35.3            1.44e+003    1000       
       Soil      64.7            2.88e+003    1000       
       Sediment  0.0891          1.3e+004     0          
         Persistence Time: 1.48e+003 hr
    
    
    
    
                        

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