ChemSpider 2D Image | (11S)-8-CHLORO-11-[1-(METHYLSULFONYL)PIPERIDIN-4-YL]-6-PIPERAZIN-1-YL-11H-BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDINE | C24H29ClN4O2S

(11S)-8-CHLORO-11-[1-(METHYLSULFONYL)PIPERIDIN-4-YL]-6-PIPERAZIN-1-YL-11H-BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDINE

  • Molecular FormulaC24H29ClN4O2S
  • Average mass473.031 Da
  • Monoisotopic mass472.169983 Da
  • ChemSpider ID7826847

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(11S)-8-Chlor-11-[1-(methylsulfonyl)-4-piperidinyl]-6-(1-piperazinyl)-11H-benzo[5,6]cyclohepta[1,2-b]pyridin [German] [ACD/IUPAC Name]
(11S)-8-Chloro-11-[1-(methylsulfonyl)-4-piperidinyl]-6-(1-piperazinyl)-11H-benzo[5,6]cyclohepta[1,2-b]pyridine [ACD/IUPAC Name]
(11S)-8-Chloro-11-[1-(méthylsulfonyl)-4-pipéridinyl]-6-(1-pipérazinyl)-11H-benzo[5,6]cyclohepta[1,2-b]pyridine [French] [ACD/IUPAC Name]
(11S)-8-CHLORO-11-[1-(METHYLSULFONYL)PIPERIDIN-4-YL]-6-PIPERAZIN-1-YL-11H-BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDINE
11H-Benzo[5,6]cyclohepta[1,2-b]pyridine, 8-chloro-11-[1-(methylsulfonyl)-4-piperidinyl]-6-(1-piperazinyl)-, (11S)- [ACD/Index Name]
(2S)-13-chloro-2-(1-methanesulfonylpiperidin-4-yl)-10-(piperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL372164/

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

736 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 677.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.4±3.0 kJ/mol
Flash Point: 363.4±34.3 °C
Index of Refraction: 1.671
Molar Refractivity: 128.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.18
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.64
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 19.06
ACD/KOC (pH 7.4): 93.24
Polar Surface Area: 74 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 67.0±5.0 dyne/cm
Molar Volume: 342.3±5.0 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) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-013  (Modified Grain method)
    Subcooled liquid VP: 6.75E-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):  0.733
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9911 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.545E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -16.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.868
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1886
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4278  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6679  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5576
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5504
 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):  9E-009 Pa (6.75E-011 mm Hg)
  Log Koa (Koawin est  ): 19.868
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  333 
       Octanol/air (Koa) model:  1.81E+007 
   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 = 257.5044 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.907 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   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    :  1.123E+007
      Log Koc:  7.050 

 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 = 2.059 (BCF = 114.6)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.011E+015  hours   (4.211E+013 days)
    Half-Life from Model Lake : 1.103E+016  hours   (4.594E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              14.98  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.78  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       5.24e-008       0.521        1000       
   Water     4.64            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.631           3.89e+004    0          
     Persistence Time: 7.69e+003 hr

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