ChemSpider 2D Image | 2-[4-(Dibenzo[b,f][1,4]thiazepin-11-yl)-1-piperazinyl]ethanol | C19H21N3OS

2-[4-(Dibenzo[b,f][1,4]thiazepin-11-yl)-1-piperazinyl]ethanol

  • Molecular FormulaC19H21N3OS
  • Average mass339.454 Da
  • Monoisotopic mass339.140533 Da
  • ChemSpider ID8982326

More details:

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

1-Piperazineethanol, 4-dibenzo[b,f][1,4]thiazepin-11-yl- [ACD/Index Name]
2-(4-{2-thia-9-azatricyclo[9.4.0.0³,?]pentadeca-1(15),3,5,7,9,11,13-heptaen-10-yl}piperazin-1-yl)ethan-1-ol
2-[4-(Dibenzo[b,f][1,4]thiazepin-11-yl)-1-piperazinyl]ethanol [German] [ACD/IUPAC Name]
2-[4-(Dibenzo[b,f][1,4]thiazepin-11-yl)-1-piperazinyl]ethanol [ACD/IUPAC Name]
2-[4-(Dibenzo[b,f][1,4]thiazépin-11-yl)-1-pipérazinyl]éthanol [French] [ACD/IUPAC Name]
2-[4-(Dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl]ethanol
329216-67-3 [RN]
4-Dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazineethanol
T C676 BS INJ C- AT6N DNTJ D2Q [WLN]
11-(4-(2-Hydroxyethyl)-1-piperazinyl)dibenzo[b,f][1,4]thiazepine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 523.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.9±3.0 kJ/mol
    Flash Point: 270.3±32.9 °C
    Index of Refraction: 1.683
    Molar Refractivity: 99.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.27
    ACD/LogD (pH 5.5): 0.75
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 9.55
    ACD/LogD (pH 7.4): 2.28
    ACD/BCF (pH 7.4): 27.84
    ACD/KOC (pH 7.4): 323.19
    Polar Surface Area: 64 Å2
    Polarizability: 39.5±0.5 10-24cm3
    Surface Tension: 54.1±7.0 dyne/cm
    Molar Volume: 262.5±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) =  2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.17E-012  (Modified Grain method)
    Subcooled liquid VP: 4.37E-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):  72.17
       log Kow used: 2.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24278 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.200E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (KowWin est)
  Log Kaw used:  -15.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.348
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5394
   Biowin2 (Non-Linear Model)     :   0.0513
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3542  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1994  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0220
   Biowin6 (MITI Non-Linear Model):   0.0128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2975
 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):  5.83E-008 Pa (4.37E-010 mm Hg)
  Log Koa (Koawin est  ): 17.348
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  51.5 
       Octanol/air (Koa) model:  5.47E+004 
   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 = 218.4515 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.588 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    :  4.555E+004
      Log Koc:  4.659 

 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 = 0.359 (BCF = 2.284)
       log Kow used: 2.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.927E+013  hours   (2.47E+012 days)
    Half-Life from Model Lake : 6.466E+014  hours   (2.694E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.41  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       4.49e-007       1.18         1000       
   Water     19.4            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  0.1             8.1e+003     0          
     Persistence Time: 1.53e+003 hr

    Click to predict properties on the Chemicalize site


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