ChemSpider 2D Image | (2S)-1-(1-Azepanyl)-3-(9H-carbazol-9-yl)-2-propanol | C21H26N2O

(2S)-1-(1-Azepanyl)-3-(9H-carbazol-9-yl)-2-propanol

  • Molecular FormulaC21H26N2O
  • Average mass322.444 Da
  • Monoisotopic mass322.204498 Da
  • ChemSpider ID1361533

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-1-(1-Azepanyl)-3-(9H-carbazol-9-yl)-2-propanol [German] [ACD/IUPAC Name]
(2S)-1-(1-Azepanyl)-3-(9H-carbazol-9-yl)-2-propanol [ACD/IUPAC Name]
(2S)-1-(1-Azépanyl)-3-(9H-carbazol-9-yl)-2-propanol [French] [ACD/IUPAC Name]
9H-Carbazole-9-ethanol, α-[(hexahydro-1H-azepin-1-yl)methyl]-, (αS)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 316.2±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.9±3.0 kJ/mol
Flash Point: 145.1±18.7 °C
Index of Refraction: 1.629
Molar Refractivity: 97.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.05
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 3.09
ACD/KOC (pH 5.5): 12.19
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 107.80
ACD/KOC (pH 7.4): 425.69
Polar Surface Area: 28 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 46.7±7.0 dyne/cm
Molar Volume: 275.4±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.42E-011  (Modified Grain method)
    Subcooled liquid VP: 2.69E-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):  1.406
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  93.135 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.28E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.334E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -10.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.213
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3422
   Biowin2 (Non-Linear Model)     :   0.0074
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1370  (months      )
   Biowin4 (Primary Survey Model) :   2.9360  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0234
   Biowin6 (MITI Non-Linear Model):   0.0131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7783
 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):  3.59E-007 Pa (2.69E-009 mm Hg)
  Log Koa (Koawin est  ): 15.213
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.36 
       Octanol/air (Koa) model:  401 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 324.8009 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.710 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.314E+004
      Log Koc:  4.119 

 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 = 1.992 (BCF = 98.23)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  3.28E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.205E+009  hours   (1.336E+008 days)
    Half-Life from Model Lake : 3.497E+010  hours   (1.457E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       0.000614        0.79         1000       
   Water     8.12            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  5.51            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

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