ChemSpider 2D Image | 1-(9-Ethyl-9H-carbazol-3-yl)-N-(2-thienylmethyl)methanamine | C20H20N2S

1-(9-Ethyl-9H-carbazol-3-yl)-N-(2-thienylmethyl)methanamine

  • Molecular FormulaC20H20N2S
  • Average mass320.451 Da
  • Monoisotopic mass320.134705 Da
  • ChemSpider ID3909882

More details:

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

1-(9-Ethyl-9H-carbazol-3-yl)-N-(2-thienylmethyl)methanamin [German] [ACD/IUPAC Name]
1-(9-Ethyl-9H-carbazol-3-yl)-N-(2-thienylmethyl)methanamine [ACD/IUPAC Name]
1-(9-Éthyl-9H-carbazol-3-yl)-N-(2-thiénylméthyl)méthanamine [French] [ACD/IUPAC Name]
9H-Carbazole-3-methanamine, 9-ethyl-N-(2-thienylmethyl)- [ACD/Index Name]
(9-Ethyl-9H-carbazol-3-ylmethyl)-thiophen-2-ylmethyl-amine
[(9-ETHYL-9H-CARBAZOL-3-YL)METHYL][(THIOPHEN-2-YL)METHYL]AMINE
[(9-ETHYLCARBAZOL-3-YL)METHYL](THIOPHEN-2-YLMETHYL)AMINE
1-(9-ethyl-9H-carbazol-3-yl)-N-(thiophen-2-ylmethyl)methanamine
1-(9-ethylcarbazol-3-yl)-N-(thiophen-2-ylmethyl)methanamine
892581-53-2 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 500.2±48.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.9±3.0 kJ/mol
    Flash Point: 256.3±29.6 °C
    Index of Refraction: 1.657
    Molar Refractivity: 99.2±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.40
    ACD/LogD (pH 5.5): 2.54
    ACD/BCF (pH 5.5): 12.29
    ACD/KOC (pH 5.5): 39.86
    ACD/LogD (pH 7.4): 4.23
    ACD/BCF (pH 7.4): 611.74
    ACD/KOC (pH 7.4): 1984.68
    Polar Surface Area: 45 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 46.3±7.0 dyne/cm
    Molar Volume: 269.6±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) =  5.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.83E-009  (Modified Grain method)
    Subcooled liquid VP: 2.86E-007 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):  0.18
       log Kow used: 5.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.60887 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.131E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.40  (KowWin est)
  Log Kaw used:  -8.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.751
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5436
   Biowin2 (Non-Linear Model)     :   0.0657
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2606  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1407  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2721
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0840
 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):  3.81E-005 Pa (2.86E-007 mm Hg)
  Log Koa (Koawin est  ): 13.751
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0787 
       Octanol/air (Koa) model:  13.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.74 
       Mackay model           :  0.863 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 289.2259 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.627 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.801 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.285E+005
      Log Koc:  5.517 

 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 = 3.458 (BCF = 2870)
       log Kow used: 5.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.616E+006  hours   (4.006E+005 days)
    Half-Life from Model Lake : 1.049E+008  hours   (4.371E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              86.88  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.15  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       0.00251         0.888        1000       
   Water     6.22            900          1000       
   Soil      61              1.8e+003     1000       
   Sediment  32.7            8.1e+003     0          
     Persistence Time: 2.5e+003 hr

    Click to predict properties on the Chemicalize site


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