ChemSpider 2D Image | 4-{(3S)-3-[2-(3-Fluorophenyl)ethyl]-4-methyl-1-piperazinyl}-2-(2-methyl-2-propanyl)-10H-[1,3]thiazolo[4,5-c][1]benzazepine | C28H33FN4S

4-{(3S)-3-[2-(3-Fluorophenyl)ethyl]-4-methyl-1-piperazinyl}-2-(2-methyl-2-propanyl)-10H-[1,3]thiazolo[4,5-c][1]benzazepine

  • Molecular FormulaC28H33FN4S
  • Average mass476.652 Da
  • Monoisotopic mass476.240997 Da
  • ChemSpider ID9389497

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

10H-Thiazolo[4,5-c][1]benzazepine, 2-(1,1-dimethylethyl)-4-[(3S)-3-[2-(3-fluorophenyl)ethyl]-4-methyl-1-piperazinyl]- [ACD/Index Name]
4-{(3S)-3-[2-(3-Fluorophenyl)ethyl]-4-methyl-1-piperazinyl}-2-(2-methyl-2-propanyl)-10H-[1,3]thiazolo[4,5-c][1]benzazepine [ACD/IUPAC Name]
4-{(3S)-3-[2-(3-Fluorophényl)éthyl]-4-méthyl-1-pipérazinyl}-2-(2-méthyl-2-propanyl)-10H-[1,3]thiazolo[4,5-c][1]benzazépine [French] [ACD/IUPAC Name]
4-{(3S)-3-[2-(3-Fluorphenyl)ethyl]-4-methyl-1-piperazinyl}-2-(2-methyl-2-propanyl)-10H-[1,3]thiazolo[4,5-c][1]benzazepin [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 585.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.4±3.0 kJ/mol
Flash Point: 307.7±32.9 °C
Index of Refraction: 1.638
Molar Refractivity: 140.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.10
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 8.06
ACD/KOC (pH 5.5): 25.70
ACD/LogD (pH 7.4): 4.60
ACD/BCF (pH 7.4): 1404.20
ACD/KOC (pH 7.4): 4477.72
Polar Surface Area: 60 Å2
Polarizability: 55.6±0.5 10-24cm3
Surface Tension: 43.6±7.0 dyne/cm
Molar Volume: 390.6±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) =  6.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.82E-012  (Modified Grain method)
    Subcooled liquid VP: 8.19E-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):  0.00107
       log Kow used: 6.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16575 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.239E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.88  (KowWin est)
  Log Kaw used:  -13.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.025
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5692
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1223  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5950  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6287
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1929
 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):  1.09E-007 Pa (8.19E-010 mm Hg)
  Log Koa (Koawin est  ): 20.025
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27.5 
       Octanol/air (Koa) model:  2.6E+007 
   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 = 209.3943 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.613 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.403E+008
      Log Koc:  8.532 

 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 = 4.595 (BCF = 3.937e+004)
       log Kow used: 6.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.304E+011  hours   (3.043E+010 days)
    Half-Life from Model Lake : 7.968E+012  hours   (3.32E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.78  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.01  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       2.84e-006       1.23         1000       
   Water     0.681           4.32e+003    1000       
   Soil      53.9            8.64e+003    1000       
   Sediment  45.5            3.89e+004    0          
     Persistence Time: 1.46e+004 hr

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