ChemSpider 2D Image | Quetiapine | C21H25N3O2S


  • Molecular FormulaC21H25N3O2S
  • Average mass383.507 Da
  • Monoisotopic mass383.166748 Da
  • ChemSpider ID4827

More details:

Featured data source

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

Quetiapine [JAN] [USAN] [Wiki]
111974-69-7 [RN]
2-{2-[4-(Dibenzo[b,f][1,4]thiazepin-11-yl)-1-piperazinyl]ethoxy}ethanol [ACD/IUPAC Name]
2-{2-[4-(Dibenzo[b,f][1,4]thiazepin-11-yl)-1-piperazinyl]ethoxy}ethanol [German] [ACD/IUPAC Name]
2-{2-[4-(Dibenzo[b,f][1,4]thiazépin-11-yl)-1-pipérazinyl]éthoxy}éthanol [French] [ACD/IUPAC Name]

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

AIDS085406 [DBID]
AIDS-085406 [DBID]
C07397 [DBID]
ZM-204636 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 556.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.2±3.0 kJ/mol
Flash Point: 290.4±32.9 °C
Index of Refraction: 1.653
Molar Refractivity: 110.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.57
ACD/LogD (pH 5.5): 1.07
ACD/BCF (pH 5.5): 1.88
ACD/KOC (pH 5.5): 23.28
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 30.52
ACD/KOC (pH 7.4): 379.03
Polar Surface Area: 74 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 52.0±7.0 dyne/cm
Molar Volume: 301.1±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.74E-013  (Modified Grain method)
    Subcooled liquid VP: 3.65E-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):  66.83
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43527 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.83E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.069E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -16.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.877
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1711
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2482  (months      )
   Biowin4 (Primary Survey Model) :   3.1261  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0087
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5028
 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):  4.87E-009 Pa (3.65E-011 mm Hg)
  Log Koa (Koawin est  ): 18.877
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  616 
       Octanol/air (Koa) model:  1.85E+006 
   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 = 252.1848 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.509 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    :  1.555E+004
      Log Koc:  4.192 

 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 = 0.147 (BCF = 1.404)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.83E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.051E+015  hours   (1.688E+014 days)
    Half-Life from Model Lake :  4.42E+016  hours   (1.842E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       7.53e-008       1.02         1000       
   Water     24.5            1.44e+003    1000       
   Soil      75.4            2.88e+003    1000       
   Sediment  0.0902          1.3e+004     0          
     Persistence Time: 1.84e+003 hr


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