ChemSpider 2D Image | MFCD09260019 | C21H25N3O3S

MFCD09260019

  • Molecular FormulaC21H25N3O3S
  • Average mass399.507 Da
  • Monoisotopic mass399.161652 Da
  • ChemSpider ID116771

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

11-(4-(2-(2-Hydroxyethoxy)ethyl)-1-piperazinyl)dibenzo(b,f)(1,4)thiazepin-7-ol
11-{4-[2-(2-Hydroxyethoxy)ethyl]-1-piperazinyl}dibenzo[b,f][1,4]thiazepin-7-ol [ACD/IUPAC Name]
11-{4-[2-(2-Hydroxyethoxy)ethyl]-1-piperazinyl}dibenzo[b,f][1,4]thiazepin-7-ol [German] [ACD/IUPAC Name]
11-{4-[2-(2-Hydroxyéthoxy)éthyl]-1-pipérazinyl}dibenzo[b,f][1,4]thiazépin-7-ol [French] [ACD/IUPAC Name]
11-{4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl}dibenzo[b,f][1,4]thiazepin-7-ol
139079-39-3 [RN]
7-HydroxyQuetiapine
Dibenzo(b,f)(1,4)thiazepin-7-ol, 11-(4-(2-(2-hydroxyethoxy)ethyl)-1-piperazinyl)-
Dibenzo[b,f][1,4]thiazepin-7-ol, 11-[4-[2-(2-hydroxyethoxy)ethyl]-1-piperazinyl]- [ACD/Index Name]
MFCD09260019
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ICI 214227 [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: 612.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.6±3.0 kJ/mol
    Flash Point: 324.2±34.3 °C
    Index of Refraction: 1.667
    Molar Refractivity: 111.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.83
    ACD/LogD (pH 5.5): 0.70
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 14.36
    ACD/LogD (pH 7.4): 1.92
    ACD/BCF (pH 7.4): 16.12
    ACD/KOC (pH 7.4): 240.13
    Polar Surface Area: 94 Å2
    Polarizability: 44.0±0.5 10-24cm3
    Surface Tension: 55.4±7.0 dyne/cm
    Molar Volume: 298.3±7.0 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) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-014  (Modified Grain method)
    Subcooled liquid VP: 3.05E-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):  520.4
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.475E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  -20.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.380
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2793
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2692  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1427  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0003
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3266
 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):  4.07E-010 Pa (3.05E-012 mm Hg)
  Log Koa (Koawin est  ): 22.380
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.38E+003 
       Octanol/air (Koa) model:  5.89E+009 
   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 = 423.4543 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.186 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    :  2.519E+004
      Log Koc:  4.401 

 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 = -0.222 (BCF = 0.5994)
       log Kow used: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.98E+019  hours   (1.659E+018 days)
    Half-Life from Model Lake : 4.342E+020  hours   (1.809E+019 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       1.58e-010       0.606        1000       
   Water     33.7            900          1000       
   Soil      66.3            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.18e+003 hr

    Click to predict properties on the Chemicalize site


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