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ChemSpider 2D Image | 1-(9H-Carbazol-9-yl)-3-[4-(4-ethoxybenzyl)-1-piperazinyl]-2-propanol | C28H33N3O2

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

  • Molecular FormulaC28H33N3O2
  • Average mass443.581 Da
  • Monoisotopic mass443.257263 Da
  • ChemSpider ID2201464

More details:

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

1-(9H-Carbazol-9-yl)-3-[4-(4-ethoxybenzyl)-1-piperazinyl]-2-propanol [ACD/IUPAC Name]
1-(9H-Carbazol-9-yl)-3-[4-(4-ethoxybenzyl)-1-piperazinyl]-2-propanol [German] [ACD/IUPAC Name]
1-(9H-Carbazol-9-yl)-3-[4-(4-éthoxybenzyl)-1-pipérazinyl]-2-propanol [French] [ACD/IUPAC Name]
1-(9H-carbazol-9-yl)-3-[4-(4-ethoxybenzyl)piperazin-1-yl]propan-2-ol
9H-Carbazole-9-ethanol, α-[[4-[(4-ethoxyphenyl)methyl]-1-piperazinyl]methyl]- [ACD/Index Name]
1-Carbazol-9-yl-3-[4-(4-ethoxy-benzyl)-piperazin-1-yl]-propan-2-ol
1-carbazol-9-yl-3-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]propan-2-ol
328015-83-4 [RN]

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

ChemDiv1_024481 [DBID]
MLS000577223 [DBID]
SMR000197331 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 447.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 74.4±3.0 kJ/mol
    Flash Point: 224.4±27.3 °C
    Index of Refraction: 1.625
    Molar Refractivity: 132.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.53
    ACD/LogD (pH 5.5): 3.18
    ACD/BCF (pH 5.5): 64.35
    ACD/KOC (pH 5.5): 242.06
    ACD/LogD (pH 7.4): 4.60
    ACD/BCF (pH 7.4): 1682.83
    ACD/KOC (pH 7.4): 6329.77
    Polar Surface Area: 41 Å2
    Polarizability: 52.6±0.5 10-24cm3
    Surface Tension: 46.5±7.0 dyne/cm
    Molar Volume: 375.6±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-015  (Modified Grain method)
    Subcooled liquid VP: 5.37E-013 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):  0.2477
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.969 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-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.406E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -16.744  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.094
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2112
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5563  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5503  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2859
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.8777
 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):  7.16E-011 Pa (5.37E-013 mm Hg)
  Log Koa (Koawin est  ): 21.094
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.19E+004 
       Octanol/air (Koa) model:  3.05E+008 
   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 = 421.3763 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.276 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    :  2.707E+005
      Log Koc:  5.433 

 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 = 2.002 (BCF = 100.5)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  4.41E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.796E+015  hours   (1.165E+014 days)
    Half-Life from Model Lake :  3.05E+016  hours   (1.271E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       2e-006          0.609        1000       
   Water     3.72            4.32e+003    1000       
   Soil      92.4            8.64e+003    1000       
   Sediment  3.92            3.89e+004    0          
     Persistence Time: 8.42e+003 hr

    Click to predict properties on the Chemicalize site


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