ChemSpider 2D Image | 9-(3-Azepan-1-yl-2-hydroxy-propyl)-6-methyl-2,3,4,9-tetrahydro-carbazol-1-one | C22H30N2O2

9-(3-Azepan-1-yl-2-hydroxy-propyl)-6-methyl-2,3,4,9-tetrahydro-carbazol-1-one

  • Molecular FormulaC22H30N2O2
  • Average mass354.486 Da
  • Monoisotopic mass354.230713 Da
  • ChemSpider ID2212020

More details:






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

1H-Carbazol-1-one, 9-[3-(hexahydro-1H-azepin-1-yl)-2-hydroxypropyl]-2,3,4,9-tetrahydro-6-methyl- [ACD/Index Name]
9-(3-Azepan-1-yl-2-hydroxy-propyl)-6-methyl-2,3,4,9-tetrahydro-carbazol-1-one
9-[3-(1-Azepanyl)-2-hydroxypropyl]-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-on [German] [ACD/IUPAC Name]
9-[3-(1-Azepanyl)-2-hydroxypropyl]-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-one [ACD/IUPAC Name]
9-[3-(1-Azépanyl)-2-hydroxypropyl]-6-méthyl-2,3,4,9-tétrahydro-1H-carbazol-1-one [French] [ACD/IUPAC Name]
9-[3-(Azepan-1-yl)-2-hydroxypropyl]-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-one
667891-14-7 [RN]
9-(3-azaperhydroepinyl-2-hydroxypropyl)-6-methyl-2,3,4,9-tetrahydro-4aH-carbazol-1-one
9-(3-azepan-1-yl-2-hydroxypropyl)-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-one
9-[(2R)-3-(azepan-1-yl)-2-hydroxypropyl]-6-methyl-3,4-dihydro-2H-carbazol-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-124/41669778 [DBID]
BAS 05604574 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 350.0±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.7±3.0 kJ/mol
Flash Point: 165.5±26.5 °C
Index of Refraction: 1.636
Molar Refractivity: 103.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.20
ACD/LogD (pH 5.5): 1.29
ACD/BCF (pH 5.5): 1.13
ACD/KOC (pH 5.5): 5.64
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 30.70
ACD/KOC (pH 7.4): 152.90
Polar Surface Area: 45 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 47.7±7.0 dyne/cm
Molar Volume: 287.9±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-012  (Modified Grain method)
    Subcooled liquid VP: 1.27E-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):  13.69
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  461.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.055E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -13.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.619
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6484
   Biowin2 (Non-Linear Model)     :   0.0810
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1488  (months      )
   Biowin4 (Primary Survey Model) :   3.0185  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0680
   Biowin6 (MITI Non-Linear Model):   0.0289
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3517
 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):  1.69E-008 Pa (1.27E-010 mm Hg)
  Log Koa (Koawin est  ): 17.619
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  177 
       Octanol/air (Koa) model:  1.02E+005 
   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 = 321.8925 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.924 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    :  1.585E+004
      Log Koc:  4.200 

 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 = 1.089 (BCF = 12.26)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.03E+012  hours   (4.293E+010 days)
    Half-Life from Model Lake : 1.124E+013  hours   (4.683E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       4.84e-005       0.798        1000       
   Water     8.13            1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  4.57            1.3e+004     0          
     Persistence Time: 2.99e+003 hr




                    

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