ChemSpider 2D Image | 2-(Diethylamino)-1-(1,2,3,4-tetrahydro-9H-carbazol-9-yl)ethanone | C18H24N2O

2-(Diethylamino)-1-(1,2,3,4-tetrahydro-9H-carbazol-9-yl)ethanone

  • Molecular FormulaC18H24N2O
  • Average mass284.396 Da
  • Monoisotopic mass284.188873 Da
  • ChemSpider ID758988

More details:

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

2-(Diethylamino)-1-(1,2,3,4-tetrahydro-9H-carbazol-9-yl)ethanon [German] [ACD/IUPAC Name]
2-(Diethylamino)-1-(1,2,3,4-tetrahydro-9H-carbazol-9-yl)ethanone [ACD/IUPAC Name]
2-(Diéthylamino)-1-(1,2,3,4-tétrahydro-9H-carbazol-9-yl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-(diethylamino)-1-(1,2,3,4-tetrahydro-9H-carbazol-9-yl)- [ACD/Index Name]
2-(diethylamino)-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone
2-(diethylamino)-1-(2,3,4,9-tetrahydro-1H-carbazol-9-yl)ethan-1-one
420100-12-5 [RN]
9H-carbazole-9-ethanamine, N,N-diethyl-1,2,3,4-tetrahydro-β-oxo-
AC1LHTXE
AGN-PC-0JXBAE
More...

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

MLS000108126 [DBID]
SMR000104088 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 414.2±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.7±3.0 kJ/mol
    Flash Point: 204.3±25.4 °C
    Index of Refraction: 1.595
    Molar Refractivity: 86.2±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.92
    ACD/LogD (pH 5.5): 1.68
    ACD/BCF (pH 5.5): 2.83
    ACD/KOC (pH 5.5): 14.38
    ACD/LogD (pH 7.4): 3.39
    ACD/BCF (pH 7.4): 143.06
    ACD/KOC (pH 7.4): 727.35
    Polar Surface Area: 25 Å2
    Polarizability: 34.2±0.5 10-24cm3
    Surface Tension: 41.3±7.0 dyne/cm
    Molar Volume: 254.0±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.41E-007  (Modified Grain method)
    Subcooled liquid VP: 6.47E-006 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):  73.63
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  130.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.58E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.733E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -6.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.460
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5162
   Biowin2 (Non-Linear Model)     :   0.1092
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1662  (months      )
   Biowin4 (Primary Survey Model) :   3.0124  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1088
   Biowin6 (MITI Non-Linear Model):   0.0111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1853
 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):  0.000863 Pa (6.47E-006 mm Hg)
  Log Koa (Koawin est  ): 10.460
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00348 
       Octanol/air (Koa) model:  0.00708 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.112 
       Mackay model           :  0.218 
       Octanol/air (Koa) model:  0.362 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 295.3453 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.075 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.165 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.198E+004
      Log Koc:  4.505 

 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 = 2.294 (BCF = 196.7)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.501E+005  hours   (6252 days)
    Half-Life from Model Lake : 1.637E+006  hours   (6.821E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       0.0146          0.869        1000       
   Water     11.6            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  2.65            1.3e+004     0          
     Persistence Time: 2.01e+003 hr

    Click to predict properties on the Chemicalize site


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