ChemSpider 2D Image | 9-{2-Hydroxy-3-[4-(2-hydroxyethyl)-1-piperazinyl]propyl}-2-methyl-2,3,4,9-tetrahydro-1H-beta-carbolin-1-one | C21H30N4O3

9-{2-Hydroxy-3-[4-(2-hydroxyethyl)-1-piperazinyl]propyl}-2-methyl-2,3,4,9-tetrahydro-1H-β-carbolin-1-one

  • Molecular FormulaC21H30N4O3
  • Average mass386.488 Da
  • Monoisotopic mass386.231781 Da
  • ChemSpider ID3137200

More details:

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

1H-Pyrido[3,4-b]indol-1-one, 2,3,4,9-tetrahydro-9-[2-hydroxy-3-[4-(2-hydroxyethyl)-1-piperazinyl]propyl]-2-methyl- [ACD/Index Name]
9-{2-Hydroxy-3-[4-(2-hydroxyethyl)-1-piperazinyl]propyl}-2-methyl-2,3,4,9-tetrahydro-1H-β-carbolin-1-on [German] [ACD/IUPAC Name]
9-{2-Hydroxy-3-[4-(2-hydroxyethyl)-1-piperazinyl]propyl}-2-methyl-2,3,4,9-tetrahydro-1H-β-carbolin-1-one [ACD/IUPAC Name]
9-{2-Hydroxy-3-[4-(2-hydroxyéthyl)-1-pipérazinyl]propyl}-2-méthyl-2,3,4,9-tétrahydro-1H-β-carbolin-1-one [French] [ACD/IUPAC Name]
9-{2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl}-2-methyl-2,3,4,9-tetrahydro-1H-β-carbolin-1-one
9-{2-Hydroxy-3-[4-(2-hydroxy-ethyl)-piperazin-1-yl]-propyl}-2-methyl-2,3,4,9-tetrahydro-β-carbolin-1-one

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

EU-0082398 [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: 415.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.4±3.0 kJ/mol
Flash Point: 204.8±28.7 °C
Index of Refraction: 1.660
Molar Refractivity: 107.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.05
ACD/LogD (pH 5.5): -0.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.52
ACD/LogD (pH 7.4): 0.47
ACD/BCF (pH 7.4): 1.23
ACD/KOC (pH 7.4): 36.53
Polar Surface Area: 72 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 55.2±7.0 dyne/cm
Molar Volume: 290.6±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) =  0.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-016  (Modified Grain method)
    Subcooled liquid VP: 8.37E-014 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):  154.5
       log Kow used: 0.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.20E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.789E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.08  (KowWin est)
  Log Kaw used:  -21.475  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7353
   Biowin2 (Non-Linear Model)     :   0.1944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0263  (months      )
   Biowin4 (Primary Survey Model) :   3.1099  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0648
   Biowin6 (MITI Non-Linear Model):   0.0142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8610
 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):  1.12E-011 Pa (8.37E-014 mm Hg)
  Log Koa (Koawin est  ): 21.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.69E+005 
       Octanol/air (Koa) model:  8.81E+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 = 399.3358 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.285 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    :  409
      Log Koc:  2.612 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.08 (estimated)

 Volatilization from Water:
    Henry LC:  8.2E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.404E+020  hours   (5.849E+018 days)
    Half-Life from Model Lake : 1.531E+021  hours   (6.38E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.73e-009       0.643        1000       
   Water     48.6            1.44e+003    1000       
   Soil      51.3            2.88e+003    1000       
   Sediment  0.0956          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

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