ChemSpider 2D Image | [(9-ethylcarbazol-3-yl)methyl](methyl)amine | C16H18N2

[(9-ethylcarbazol-3-yl)methyl](methyl)amine

  • Molecular FormulaC16H18N2
  • Average mass238.327 Da
  • Monoisotopic mass238.147003 Da
  • ChemSpider ID3909885

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

(9-Ethyl-9H-carbazol-3-ylmethyl)-methyl-amine
[(9-ethyl-9H-carbazol-3-yl)methyl](methyl)amine
[(9-ethylcarbazol-3-yl)methyl](methyl)amine
1-(9-Ethyl-9H-carbazol-3-yl)-N-methylmethanamin [German] [ACD/IUPAC Name]
1-(9-Ethyl-9H-carbazol-3-yl)-N-methylmethanamine [ACD/IUPAC Name]
1-(9-Éthyl-9H-carbazol-3-yl)-N-méthylméthanamine [French] [ACD/IUPAC Name]
880813-36-5 [RN]
9H-Carbazole-3-methanamine, 9-ethyl-N-methyl- [ACD/Index Name]
1-(9-ethylcarbazol-3-yl)-N-methylmethanamine
MFCD07366384 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 13152361 [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: 401.0±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.2±3.0 kJ/mol
    Flash Point: 196.3±23.7 °C
    Index of Refraction: 1.606
    Molar Refractivity: 75.3±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.82
    ACD/LogD (pH 5.5): 0.87
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.84
    ACD/LogD (pH 7.4): 1.70
    ACD/BCF (pH 7.4): 3.32
    ACD/KOC (pH 7.4): 18.90
    Polar Surface Area: 17 Å2
    Polarizability: 29.8±0.5 10-24cm3
    Surface Tension: 39.2±7.0 dyne/cm
    Molar Volume: 218.4±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) =  3.87
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  369.60  (Adapted Stein & Brown method)
        Melting Pt (deg C):  136.95  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.36E-006  (Modified Grain method)
        Subcooled liquid VP: 4.5E-005 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):  10.7
           log Kow used: 3.87 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  49.378 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.48E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.848E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.87  (KowWin est)
      Log Kaw used:  -6.994  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.864
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5827
       Biowin2 (Non-Linear Model)     :   0.1841
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4421  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.2592  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0036
       Biowin6 (MITI Non-Linear Model):   0.0135
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.8700
     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):  0.006 Pa (4.5E-005 mm Hg)
      Log Koa (Koawin est  ): 10.864
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0005 
           Octanol/air (Koa) model:  0.0179 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0177 
           Mackay model           :  0.0385 
           Octanol/air (Koa) model:  0.589 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 281.8045 E-12 cm3/molecule-sec
          Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    27.328 Min
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0281 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.506E+004
          Log Koc:  4.178 
    
     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 = 2.281 (BCF = 191.1)
           log Kow used: 3.87 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.48E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.645E+005  hours   (1.519E+004 days)
        Half-Life from Model Lake : 3.976E+006  hours   (1.657E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:              24.50  percent
        Total biodegradation:        0.28  percent
        Total sludge adsorption:    24.23  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       0.0126          0.911        1000       
       Water     13.1            900          1000       
       Soil      84.6            1.8e+003     1000       
       Sediment  2.28            8.1e+003     0          
         Persistence Time: 1.52e+003 hr
    
    
    
    
                        

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