ChemSpider 2D Image | 3-(3-CARBAZOL-9-YL-2-HYDROXY-PROPYLAMINO)-PROPAN-1-OL | C18H22N2O2

3-(3-CARBAZOL-9-YL-2-HYDROXY-PROPYLAMINO)-PROPAN-1-OL

  • Molecular FormulaC18H22N2O2
  • Average mass298.379 Da
  • Monoisotopic mass298.168121 Da
  • ChemSpider ID2141780

More details:

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

1-(9H-carbazol-9-yl)-3-[(3-hydroxypropyl)amino]propan-2-ol
3-(3-CARBAZOL-9-YL-2-HYDROXY-PROPYLAMINO)-PROPAN-1-OL
3-{[3-(9H-Carbazol-9-yl)-2-hydroxypropyl]amino}-1-propanol [ACD/IUPAC Name]
3-{[3-(9H-Carbazol-9-yl)-2-hydroxypropyl]amino}-1-propanol [German] [ACD/IUPAC Name]
3-{[3-(9H-Carbazol-9-yl)-2-hydroxypropyl]amino}-1-propanol [French] [ACD/IUPAC Name]
3-{[3-(9H-carbazol-9-yl)-2-hydroxypropyl]amino}propan-1-ol
324773-66-2 [RN]
9H-Carbazole-9-ethanol, α-[[(3-hydroxypropyl)amino]methyl]- [ACD/Index Name]
[3-(9-carbazolyl)-2-hydroxypropyl]-(3-hydroxypropyl)ammonium
[324773-66-2] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00898674 [DBID]
BIM-0037114.P001 [DBID]
CBMicro_037167 [DBID]
MFCD01541489 [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: 547.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 87.0±3.0 kJ/mol
    Flash Point: 285.1±30.1 °C
    Index of Refraction: 1.619
    Molar Refractivity: 86.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.05
    ACD/LogD (pH 5.5): -0.02
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.26
    ACD/LogD (pH 7.4): 1.58
    ACD/BCF (pH 7.4): 4.90
    ACD/KOC (pH 7.4): 50.54
    Polar Surface Area: 57 Å2
    Polarizability: 34.3±0.5 10-24cm3
    Surface Tension: 48.1±7.0 dyne/cm
    Molar Volume: 246.9±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.59E-012  (Modified Grain method)
    Subcooled liquid VP: 5.72E-010 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):  130.8
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5019.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.04E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.578E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -12.541  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.741
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8715
   Biowin2 (Non-Linear Model)     :   0.4736
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6294  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4314  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3573
   Biowin6 (MITI Non-Linear Model):   0.1002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5953
 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):  7.63E-008 Pa (5.72E-010 mm Hg)
  Log Koa (Koawin est  ): 14.741
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  39.3 
       Octanol/air (Koa) model:  135 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 311.0386 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.759 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  152.2
      Log Koc:  2.182 

 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 = 0.345 (BCF = 2.213)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  7.04E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.437E+011  hours   (5.986E+009 days)
    Half-Life from Model Lake : 1.567E+012  hours   (6.53E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       0.000128        0.825        1000       
   Water     19.7            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  0.0989          8.1e+003     0          
     Persistence Time: 1.52e+003 hr

    Click to predict properties on the Chemicalize site


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