ChemSpider 2D Image | 2-{4-[(10S)-3-Fluoro-8-isopropyl-10,11-dihydrodibenzo[b,f]thiepin-10-yl]-1-piperazinyl}ethanol | C23H29FN2OS

2-{4-[(10S)-3-Fluoro-8-isopropyl-10,11-dihydrodibenzo[b,f]thiepin-10-yl]-1-piperazinyl}ethanol

  • Molecular FormulaC23H29FN2OS
  • Average mass400.553 Da
  • Monoisotopic mass400.198456 Da
  • ChemSpider ID896191

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-Piperazineethanol, 4-[(10S)-3-fluoro-10,11-dihydro-8-(1-methylethyl)dibenzo[b,f]thiepin-10-yl]- [ACD/Index Name]
2-{4-[(10S)-3-Fluor-8-isopropyl-10,11-dihydrodibenzo[b,f]thiepin-10-yl]-1-piperazinyl}ethanol [German] [ACD/IUPAC Name]
2-{4-[(10S)-3-Fluoro-8-isopropyl-10,11-dihydrodibenzo[b,f]thiepin-10-yl]-1-piperazinyl}ethanol [ACD/IUPAC Name]
2-{4-[(10S)-3-Fluoro-8-isopropyl-10,11-dihydrodibenzo[b,f]thiépin-10-yl]-1-pipérazinyl}éthanol [French] [ACD/IUPAC Name]
2-[4-[(6R)-2-fluoro-8-isopropyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-1-piperazinyl]ethanol
2-[4-[(6R)-2-fluoro-8-isopropyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazin-1-yl]ethanol
2-[4-[(6R)-2-fluoro-8-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazin-1-yl]ethanol
275-028-1 [EINECS]
70931-18-9 [RN]
Isofloxythepin
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 497.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.7±3.0 kJ/mol
Flash Point: 254.9±28.7 °C
Index of Refraction: 1.604
Molar Refractivity: 115.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.62
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 6.33
ACD/KOC (pH 5.5): 30.78
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 308.74
ACD/KOC (pH 7.4): 1500.21
Polar Surface Area: 52 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 334.9±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-012  (Modified Grain method)
    Subcooled liquid VP: 1.66E-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):  0.2455
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  86.715 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.521E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -13.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.632
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3956
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4077  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6997  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3180
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5107
 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):  2.21E-008 Pa (1.66E-010 mm Hg)
  Log Koa (Koawin est  ): 18.632
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  136 
       Octanol/air (Koa) model:  1.05E+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 = 252.5838 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    :  3.644E+005
      Log Koc:  5.562 

 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 = 2.248 (BCF = 177)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.389E+012  hours   (1.829E+011 days)
    Half-Life from Model Lake : 4.788E+013  hours   (1.995E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              64.58  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.99  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       3.11e-006       1.02         1000       
   Water     3.38            4.32e+003    1000       
   Soil      88.9            8.64e+003    1000       
   Sediment  7.73            3.89e+004    0          
     Persistence Time: 8.81e+003 hr

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