ChemSpider 2D Image | 9-Ethyl-3-{[4-(phenylsulfonyl)-1-piperazinyl]methyl}-9H-carbazole | C25H27N3O2S

9-Ethyl-3-{[4-(phenylsulfonyl)-1-piperazinyl]methyl}-9H-carbazole

  • Molecular FormulaC25H27N3O2S
  • Average mass433.566 Da
  • Monoisotopic mass433.182404 Da
  • ChemSpider ID3175833

More details:

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

9-Ethyl-3-{[4-(phenylsulfonyl)-1-piperazinyl]methyl}-9H-carbazol [German] [ACD/IUPAC Name]
9-Ethyl-3-{[4-(phenylsulfonyl)-1-piperazinyl]methyl}-9H-carbazole [ACD/IUPAC Name]
9-Éthyl-3-{[4-(phénylsulfonyl)-1-pipérazinyl]méthyl}-9H-carbazole [French] [ACD/IUPAC Name]
9H-Carbazole, 9-ethyl-3-[[4-(phenylsulfonyl)-1-piperazinyl]methyl]- [ACD/Index Name]
3-(4-Benzenesulfonyl-piperazin-1-ylmethyl)-9-ethyl-9H-carbazole
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-9-ethylcarbazole
3-{[4-(BENZENESULFONYL)PIPERAZIN-1-YL]METHYL}-9-ETHYL-9H-CARBAZOLE
3-{[4-(BENZENESULFONYL)PIPERAZIN-1-YL]METHYL}-9-ETHYLCARBAZOLE
442651-49-2 [RN]
9-ethyl-3-{[4-(phenylsulfonyl)piperazin-1-yl]methyl}-9H-carbazole

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

BIM-0043616.P001 [DBID]
CBMicro_043572 [DBID]
EU-0080124 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 571.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.7±3.0 kJ/mol
    Flash Point: 299.6±32.9 °C
    Index of Refraction: 1.657
    Molar Refractivity: 126.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.37
    ACD/LogD (pH 5.5): 4.83
    ACD/BCF (pH 5.5): 2363.05
    ACD/KOC (pH 5.5): 7536.72
    ACD/LogD (pH 7.4): 5.10
    ACD/BCF (pH 7.4): 4436.71
    ACD/KOC (pH 7.4): 14150.45
    Polar Surface Area: 54 Å2
    Polarizability: 50.1±0.5 10-24cm3
    Surface Tension: 51.5±7.0 dyne/cm
    Molar Volume: 344.0±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) =  4.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.2E-013  (Modified Grain method)
    Subcooled liquid VP: 1.84E-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):  0.1516
       log Kow used: 4.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21118 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.82E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.333E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.68  (KowWin est)
  Log Kaw used:  -11.443  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.123
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2587
   Biowin2 (Non-Linear Model)     :   0.0030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7534  (months      )
   Biowin4 (Primary Survey Model) :   2.6511  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5757
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7816
 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):  2.45E-008 Pa (1.84E-010 mm Hg)
  Log Koa (Koawin est  ): 16.123
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  122 
       Octanol/air (Koa) model:  3.26E+003 
   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 = 326.2758 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.603 Min
   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    :  1.647E+006
      Log Koc:  6.217 

 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 = 2.901 (BCF = 796.3)
       log Kow used: 4.68 (estimated)

 Volatilization from Water:
    Henry LC:  8.82E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.382E+010  hours   (5.759E+008 days)
    Half-Life from Model Lake : 1.508E+011  hours   (6.283E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              65.05  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.46  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       0.00265         0.787        1000       
   Water     7.74            1.44e+003    1000       
   Soil      80.7            2.88e+003    1000       
   Sediment  11.6            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement