ChemSpider 2D Image | Tiodazosin | C18H21N7O4S

Tiodazosin

  • Molecular FormulaC18H21N7O4S
  • Average mass431.469 Da
  • Monoisotopic mass431.137573 Da
  • ChemSpider ID54869

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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][5-(methylsulfanyl)-1,3,4-oxadiazol-2-yl]methanon [German] [ACD/IUPAC Name]
[4-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl][5-(methylsulfanyl)-1,3,4-oxadiazol-2-yl]methanone [ACD/IUPAC Name]
[4-(4-Amino-6,7-diméthoxy-2-quinazolinyl)-1-pipérazinyl][5-(méthylsulfanyl)-1,3,4-oxadiazol-2-yl]méthanone [French] [ACD/IUPAC Name]
[4-(4-Amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl][5-(methylsulfanyl)-1,3,4-oxadiazol-2-yl]methanone
1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-((5-(methylthio)-1,3,4-oxadiazol-2-yl)carbonyl)piperazine
4652
66969-81-1 [RN]
FQI0PYJ799
Methanone, [4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl][5-(methylthio)-1,3,4-oxadiazol-2-yl]- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BL 5111 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 690.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.2±3.0 kJ/mol
Flash Point: 371.2±34.3 °C
Index of Refraction: 1.699
Molar Refractivity: 110.7±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -0.40
ACD/LogD (pH 5.5): -0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.95
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.21
ACD/KOC (pH 7.4): 38.44
Polar Surface Area: 158 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 90.5±5.0 dyne/cm
Molar Volume: 286.7±5.0 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) =  0.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  639.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-014  (Modified Grain method)
    Subcooled liquid VP: 6.99E-012 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):  656.9
       log Kow used: 0.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2412.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.852E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.55  (KowWin est)
  Log Kaw used:  -20.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.522
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5771
   Biowin2 (Non-Linear Model)     :   0.4850
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6855  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1885  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2003
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6381
 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):  9.32E-010 Pa (6.99E-012 mm Hg)
  Log Koa (Koawin est  ): 21.522
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.22E+003 
       Octanol/air (Koa) model:  8.17E+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 = 252.5084 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.508 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    :  2739
      Log Koc:  3.438 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.66E+019  hours   (1.941E+018 days)
    Half-Life from Model Lake : 5.083E+020  hours   (2.118E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       5.67e-011       1.02         1000       
   Water     51.3            4.32e+003    1000       
   Soil      48.6            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.58e+003 hr




                    

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