ChemSpider 2D Image | 1-Carbazol-9-yl-3-(4-pyridin-2-yl-piperazin-1-yl)-propan-2-ol | C24H26N4O

1-Carbazol-9-yl-3-(4-pyridin-2-yl-piperazin-1-yl)-propan-2-ol

  • Molecular FormulaC24H26N4O
  • Average mass386.489 Da
  • Monoisotopic mass386.210663 Da
  • ChemSpider ID569670

More details:

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

1-(9H-Carbazol-9-yl)-3-[4-(2-pyridinyl)-1-piperazinyl]-2-propanol [ACD/IUPAC Name]
1-(9H-Carbazol-9-yl)-3-[4-(2-pyridinyl)-1-piperazinyl]-2-propanol [German] [ACD/IUPAC Name]
1-(9H-Carbazol-9-yl)-3-[4-(2-pyridinyl)-1-pipérazinyl]-2-propanol [French] [ACD/IUPAC Name]
1-(9H-carbazol-9-yl)-3-[4-(pyridin-2-yl)piperazin-1-yl]propan-2-ol
1-Carbazol-9-yl-3-(4-pyridin-2-yl-piperazin-1-yl)-propan-2-ol
9H-Carbazole-9-ethanol, α-[[4-(2-pyridinyl)-1-piperazinyl]methyl]- [ACD/Index Name]
1-carbazol-9-yl-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
305338-04-9 [RN]
AC1LCSAA
AGN-PC-0JUG4N
More...

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

BAS 00291891 [DBID]
MLS000033537 [DBID]
SMR000008522 [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: 416.6±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 70.6±3.0 kJ/mol
    Flash Point: 205.8±26.8 °C
    Index of Refraction: 1.671
    Molar Refractivity: 116.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.05
    ACD/LogD (pH 5.5): 1.46
    ACD/BCF (pH 5.5): 1.58
    ACD/KOC (pH 5.5): 7.62
    ACD/LogD (pH 7.4): 3.44
    ACD/BCF (pH 7.4): 151.14
    ACD/KOC (pH 7.4): 729.06
    Polar Surface Area: 45 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 52.2±7.0 dyne/cm
    Molar Volume: 310.5±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.27E-014  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  2.201
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10629 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.449E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -17.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0481
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5265  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5368  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3389
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3537
 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):  1.4E-009 Pa (1.05E-011 mm Hg)
  Log Koa (Koawin est  ): 20.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E+003 
       Octanol/air (Koa) model:  1.28E+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 = 340.5168 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.616 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    :  1.519E+005
      Log Koc:  5.182 

 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 = 1.467 (BCF = 29.34)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.379E+015  hours   (2.241E+014 days)
    Half-Life from Model Lake : 5.868E+016  hours   (2.445E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       4.87e-008       0.754        1000       
   Water     4.49            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.763           3.89e+004    0          
     Persistence Time: 7.79e+003 hr

    Click to predict properties on the Chemicalize site


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