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Search term: MF = 'C_{20}H_{25}N_{3}O_{2}S'
ChemSpider 2D Image | 9-Ethyl-3-(4-methanesulfonyl-piperazin-1-ylmethyl)-9H-carbazole | C20H25N3O2S

9-Ethyl-3-(4-methanesulfonyl-piperazin-1-ylmethyl)-9H-carbazole

  • Molecular FormulaC20H25N3O2S
  • Average mass371.496 Da
  • Monoisotopic mass371.166748 Da
  • ChemSpider ID1500982

More details:

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

9-Ethyl-3-(4-methanesulfonyl-piperazin-1-ylmethyl)-9H-carbazole
9-Ethyl-3-{[4-(methylsulfonyl)-1-piperazinyl]methyl}-9H-carbazol [German] [ACD/IUPAC Name]
9-Ethyl-3-{[4-(methylsulfonyl)-1-piperazinyl]methyl}-9H-carbazole [ACD/IUPAC Name]
9-Éthyl-3-{[4-(méthylsulfonyl)-1-pipérazinyl]méthyl}-9H-carbazole [French] [ACD/IUPAC Name]
9H-Carbazole, 9-ethyl-3-[[4-(methylsulfonyl)-1-piperazinyl]methyl]- [ACD/Index Name]
499209-68-6 [RN]
9-ETHYL-3-[(4-METHANESULFONYLPIPERAZIN-1-YL)METHYL]-9H-CARBAZOLE
9-ETHYL-3-[(4-METHANESULFONYLPIPERAZIN-1-YL)METHYL]CARBAZOLE
9-ethyl-3-[(4-methylsulfonylpiperazin-1-yl)methyl]carbazole
9-ethyl-3-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-9H-carbazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/15443486 [DBID]
BAS 01376255 [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: 502.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.2±3.0 kJ/mol
    Flash Point: 257.7±32.9 °C
    Index of Refraction: 1.646
    Molar Refractivity: 105.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.56
    ACD/LogD (pH 5.5): 3.20
    ACD/BCF (pH 5.5): 138.81
    ACD/KOC (pH 5.5): 1009.89
    ACD/LogD (pH 7.4): 3.45
    ACD/BCF (pH 7.4): 244.13
    ACD/KOC (pH 7.4): 1776.10
    Polar Surface Area: 54 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 50.3±7.0 dyne/cm
    Molar Volume: 291.3±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-010  (Modified Grain method)
    Subcooled liquid VP: 1.35E-008 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):  6.29
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  248.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.41E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.092E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -10.744  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.974
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1602
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8686  (months      )
   Biowin4 (Primary Survey Model) :   2.7358  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4318
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6022
 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):  1.8E-006 Pa (1.35E-008 mm Hg)
  Log Koa (Koawin est  ): 13.974
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67 
       Octanol/air (Koa) model:  23.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 327.3366 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.527 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.785E+004
      Log Koc:  4.832 

 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 = 1.789 (BCF = 61.55)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  4.41E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.559E+009  hours   (1.066E+008 days)
    Half-Life from Model Lake : 2.792E+010  hours   (1.163E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       0.000206        0.784        1000       
   Water     9.88            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.432           1.3e+004     0          
     Persistence Time: 2.74e+003 hr

    Click to predict properties on the Chemicalize site


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