ChemSpider 2D Image | 2-(3,4-Dimethoxyphenyl)-N-[(9-ethyl-9H-carbazol-3-yl)methyl]ethanamine | C25H28N2O2

2-(3,4-Dimethoxyphenyl)-N-[(9-ethyl-9H-carbazol-3-yl)methyl]ethanamine

  • Molecular FormulaC25H28N2O2
  • Average mass388.502 Da
  • Monoisotopic mass388.215088 Da
  • ChemSpider ID1621539

More details:






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

2-(3,4-Dimethoxyphenyl)-N-[(9-ethyl-9H-carbazol-3-yl)methyl]ethanamin [German] [ACD/IUPAC Name]
2-(3,4-Dimethoxyphenyl)-N-[(9-ethyl-9H-carbazol-3-yl)methyl]ethanamine [ACD/IUPAC Name]
2-(3,4-Diméthoxyphényl)-N-[(9-éthyl-9H-carbazol-3-yl)méthyl]éthanamine [French] [ACD/IUPAC Name]
9H-Carbazole-3-methanamine, N-[2-(3,4-dimethoxyphenyl)ethyl]-9-ethyl- [ACD/Index Name]
[2-(3,4-Dimethoxy-phenyl)-ethyl]-(9-ethyl-9H-carbazol-3-ylmethyl)-amine
2-(3,4-dimethoxyphenyl)-N-[(9-ethylcarbazol-3-yl)methyl]ethanamine
289488-41-1 [RN]

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

BIM-0000145.P001 [DBID]
CBMicro_000296 [DBID]
EU-0046855 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 564.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.8±3.0 kJ/mol
    Flash Point: 295.2±30.1 °C
    Index of Refraction: 1.589
    Molar Refractivity: 116.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.62
    ACD/LogD (pH 5.5): 2.27
    ACD/BCF (pH 5.5): 5.97
    ACD/KOC (pH 5.5): 17.61
    ACD/LogD (pH 7.4): 3.52
    ACD/BCF (pH 7.4): 105.51
    ACD/KOC (pH 7.4): 311.56
    Polar Surface Area: 35 Å2
    Polarizability: 46.3±0.5 10-24cm3
    Surface Tension: 39.7±7.0 dyne/cm
    Molar Volume: 346.6±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) =  5.49
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  512.67  (Adapted Stein & Brown method)
        Melting Pt (deg C):  218.52  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.13E-010  (Modified Grain method)
        Subcooled liquid VP: 1.31E-008 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):  0.05805
           log Kow used: 5.49 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.019008 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.31E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.951E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.49  (KowWin est)
      Log Kaw used:  -10.420  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.910
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8296
       Biowin2 (Non-Linear Model)     :   0.8104
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9192  (months      )
       Biowin4 (Primary Survey Model) :   3.1282  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0339
       Biowin6 (MITI Non-Linear Model):   0.0050
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.9756
     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):  1.75E-006 Pa (1.31E-008 mm Hg)
      Log Koa (Koawin est  ): 15.910
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.72 
           Octanol/air (Koa) model:  2E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.984 
           Mackay model           :  0.993 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 294.0317 E-12 cm3/molecule-sec
          Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    26.191 Min
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  5.779E+005
          Log Koc:  5.762 
    
     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 = 3.530 (BCF = 3387)
           log Kow used: 5.49 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.31E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  1.24E+009  hours   (5.165E+007 days)
        Half-Life from Model Lake : 1.352E+010  hours   (5.634E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:              88.15  percent
        Total biodegradation:        0.74  percent
        Total sludge adsorption:    87.41  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       0.000285        0.873        1000       
       Water     4.12            1.44e+003    1000       
       Soil      61.3            2.88e+003    1000       
       Sediment  34.6            1.3e+004     0          
         Persistence Time: 4.23e+003 hr
    
    
    
    
                        

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