ChemSpider 2D Image | 1-Benzylamino-3-(1,2,3,4-tetrahydro-carbazol-9-yl)-propan-2-ol | C22H26N2O

1-Benzylamino-3-(1,2,3,4-tetrahydro-carbazol-9-yl)-propan-2-ol

  • Molecular FormulaC22H26N2O
  • Average mass334.455 Da
  • Monoisotopic mass334.204498 Da
  • ChemSpider ID2377512

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

1-(Benzylamino)-3-(1,2,3,4-tetrahydro-9H-carbazol-9-yl)-2-propanol [ACD/IUPAC Name]
1-(Benzylamino)-3-(1,2,3,4-tetrahydro-9H-carbazol-9-yl)-2-propanol [German] [ACD/IUPAC Name]
1-(Benzylamino)-3-(1,2,3,4-tétrahydro-9H-carbazol-9-yl)-2-propanol [French] [ACD/IUPAC Name]
1-(benzylamino)-3-(1,2,3,4-tetrahydro-9H-carbazol-9-yl)propan-2-ol
1-Benzylamino-3-(1,2,3,4-tetrahydro-carbazol-9-yl)-propan-2-ol
9H-Carbazole-9-ethanol, 1,2,3,4-tetrahydro-α-[[(phenylmethyl)amino]methyl]- [ACD/Index Name]
1-(5,6,7,8,9-pentahydro-4aH-carbazol-9-yl)-3-[benzylamino]propan-2-ol
1-(benzylamino)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol
1-(benzylamino)-3-(2,3,4,9-tetrahydro-1H-carbazol-9-yl)propan-2-ol
1-(benzylamino)-3-(3,4-dihydro-1H-carbazol-9(2H)-yl)propan-2-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01025447 [DBID]
IFLab1_004340 [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: 570.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.1±3.0 kJ/mol
    Flash Point: 299.0±30.1 °C
    Index of Refraction: 1.630
    Molar Refractivity: 101.6±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.53
    ACD/LogD (pH 5.5): 1.73
    ACD/BCF (pH 5.5): 2.54
    ACD/KOC (pH 5.5): 10.61
    ACD/LogD (pH 7.4): 3.27
    ACD/BCF (pH 7.4): 88.77
    ACD/KOC (pH 7.4): 370.38
    Polar Surface Area: 37 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 46.2±7.0 dyne/cm
    Molar Volume: 285.4±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) =  4.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.09E-012  (Modified Grain method)
    Subcooled liquid VP: 5.03E-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):  7.387
       log Kow used: 4.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.096 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.628E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.71  (KowWin est)
  Log Kaw used:  -12.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.776
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1383
   Biowin2 (Non-Linear Model)     :   0.9689
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5168  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4057  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0940
   Biowin6 (MITI Non-Linear Model):   0.0113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0994
 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):  6.71E-008 Pa (5.03E-010 mm Hg)
  Log Koa (Koawin est  ): 16.776
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  44.7 
       Octanol/air (Koa) model:  1.47E+004 
   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 = 303.9005 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.341 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    :  2.57E+005
      Log Koc:  5.410 

 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 = 2.279 (BCF = 190.1)
       log Kow used: 4.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.099E+010  hours   (2.125E+009 days)
    Half-Life from Model Lake : 5.562E+011  hours   (2.318E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              66.44  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.84  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       0.000328        0.845        1000       
   Water     9.41            900          1000       
   Soil      79.2            1.8e+003     1000       
   Sediment  11.3            8.1e+003     0          
     Persistence Time: 2.06e+003 hr

    Click to predict properties on the Chemicalize site


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