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ChemSpider 2D Image | 1-(9H-Carbazol-9-yl)-3-[4-(4-chlorobenzyl)-1-piperazinyl]-2-propanol | C26H28ClN3O

1-(9H-Carbazol-9-yl)-3-[4-(4-chlorobenzyl)-1-piperazinyl]-2-propanol

  • Molecular FormulaC26H28ClN3O
  • Average mass433.973 Da
  • Monoisotopic mass433.192078 Da
  • ChemSpider ID2178025

More details:

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

1-(9H-Carbazol-9-yl)-3-[4-(4-chlorbenzyl)-1-piperazinyl]-2-propanol [German] [ACD/IUPAC Name]
1-(9H-Carbazol-9-yl)-3-[4-(4-chlorobenzyl)-1-piperazinyl]-2-propanol [ACD/IUPAC Name]
1-(9H-Carbazol-9-yl)-3-[4-(4-chlorobenzyl)-1-pipérazinyl]-2-propanol [French] [ACD/IUPAC Name]
1-(9H-carbazol-9-yl)-3-[4-(4-chlorobenzyl)piperazin-1-yl]propan-2-ol
9H-Carbazole-9-ethanol, α-[[4-[(4-chlorophenyl)methyl]-1-piperazinyl]methyl]- [ACD/Index Name]
1-carbazol-9-yl-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol
328015-55-0 [RN]

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

ChemDiv1_024611 [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: 424.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.5±3.0 kJ/mol
    Flash Point: 210.2±27.3 °C
    Index of Refraction: 1.652
    Molar Refractivity: 126.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.68
    ACD/LogD (pH 5.5): 3.97
    ACD/BCF (pH 5.5): 302.26
    ACD/KOC (pH 5.5): 902.98
    ACD/LogD (pH 7.4): 5.15
    ACD/BCF (pH 7.4): 4608.98
    ACD/KOC (pH 7.4): 13769.08
    Polar Surface Area: 32 Å2
    Polarizability: 50.3±0.5 10-24cm3
    Surface Tension: 49.5±7.0 dyne/cm
    Molar Volume: 347.2±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.66E-015  (Modified Grain method)
    Subcooled liquid VP: 1.77E-012 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):  0.2469
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.877 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.16E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.772E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -15.769  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.199
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0985
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4291  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3217  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4962
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.4044
 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):  2.36E-010 Pa (1.77E-012 mm Hg)
  Log Koa (Koawin est  ): 20.199
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.27E+004 
       Octanol/air (Koa) model:  3.88E+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 = 415.2029 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.548 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    :  3.34E+005
      Log Koc:  5.524 

 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 = 2.058 (BCF = 114.2)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  4.16E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.932E+014  hours   (1.222E+013 days)
    Half-Life from Model Lake : 3.199E+015  hours   (1.333E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       5.44e-006       0.618        1000       
   Water     3.65            4.32e+003    1000       
   Soil      91.7            8.64e+003    1000       
   Sediment  4.68            3.89e+004    0          
     Persistence Time: 8.5e+003 hr

    Click to predict properties on the Chemicalize site


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