ChemSpider 2D Image | 1-(1-Azepanyl)-3-(6-methyl-1,2,3,4-tetrahydro-9H-carbazol-9-yl)-2-propanol | C22H32N2O

1-(1-Azepanyl)-3-(6-methyl-1,2,3,4-tetrahydro-9H-carbazol-9-yl)-2-propanol

  • Molecular FormulaC22H32N2O
  • Average mass340.502 Da
  • Monoisotopic mass340.251465 Da
  • ChemSpider ID2225003

More details:

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

1-(1-Azepanyl)-3-(6-methyl-1,2,3,4-tetrahydro-9H-carbazol-9-yl)-2-propanol [German] [ACD/IUPAC Name]
1-(1-Azepanyl)-3-(6-methyl-1,2,3,4-tetrahydro-9H-carbazol-9-yl)-2-propanol [ACD/IUPAC Name]
1-(1-Azépanyl)-3-(6-méthyl-1,2,3,4-tétrahydro-9H-carbazol-9-yl)-2-propanol [French] [ACD/IUPAC Name]
1-(azepan-1-yl)-3-(6-methyl-1,2,3,4-tetrahydro-9H-carbazol-9-yl)propan-2-ol
9H-Carbazole-9-ethanol, α-[(hexahydro-1H-azepin-1-yl)methyl]-5,6,7,8-tetrahydro-3-methyl- [ACD/Index Name]
1-(azepan-1-yl)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol
1-azepan-1-yl-3-(6-methyl-1,2,3,4-tetrahydro-9H-carbazol-9-yl)propan-2-ol
931930-85-7 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 327.8±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 60.2±3.0 kJ/mol
    Flash Point: 152.0±26.5 °C
    Index of Refraction: 1.622
    Molar Refractivity: 102.3±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.50
    ACD/LogD (pH 5.5): 2.27
    ACD/BCF (pH 5.5): 6.16
    ACD/KOC (pH 5.5): 18.68
    ACD/LogD (pH 7.4): 3.66
    ACD/BCF (pH 7.4): 151.84
    ACD/KOC (pH 7.4): 460.79
    Polar Surface Area: 28 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 44.6±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) =  5.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-011  (Modified Grain method)
    Subcooled liquid VP: 1.25E-009 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):  1.152
       log Kow used: 5.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.664 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.64E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.962E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.62  (KowWin est)
  Log Kaw used:  -10.452  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.072
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7029
   Biowin2 (Non-Linear Model)     :   0.2314
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1273  (months      )
   Biowin4 (Primary Survey Model) :   2.9923  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0639
   Biowin6 (MITI Non-Linear Model):   0.0168
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0816
 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):  1.67E-007 Pa (1.25E-009 mm Hg)
  Log Koa (Koawin est  ): 16.072
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18 
       Octanol/air (Koa) model:  2.9E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 320.5254 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.027 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    :  1.695E+005
      Log Koc:  5.229 

 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 = 2.974 (BCF = 942.3)
       log Kow used: 5.62 (estimated)

 Volatilization from Water:
    Henry LC:  8.64E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.25E+009  hours   (5.21E+007 days)
    Half-Life from Model Lake : 1.364E+010  hours   (5.684E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              89.62  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.86  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       0.00202         0.801        1000       
   Water     3.77            1.44e+003    1000       
   Soil      55.9            2.88e+003    1000       
   Sediment  40.3            1.3e+004     0          
     Persistence Time: 4.21e+003 hr

    Click to predict properties on the Chemicalize site


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