ChemSpider 2D Image | 2-[2-(Ethylamino)-2-(3-methyl-2-thienyl)ethyl]aniline | C15H20N2S

2-[2-(Ethylamino)-2-(3-methyl-2-thienyl)ethyl]aniline

  • Molecular FormulaC15H20N2S
  • Average mass260.398 Da
  • Monoisotopic mass260.134705 Da
  • ChemSpider ID2299808

More details:

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

2-[2-(Ethylamino)-2-(3-methyl-2-thienyl)ethyl]anilin [German] [ACD/IUPAC Name]
2-[2-(Ethylamino)-2-(3-methyl-2-thienyl)ethyl]aniline [ACD/IUPAC Name]
2-[2-(Éthylamino)-2-(3-méthyl-2-thiényl)éthyl]aniline [French] [ACD/IUPAC Name]
2-Amino-N-ethyl-α-(3-methyl-2-thienyl)benzeneethanamine
2-Thiophenemethanamine, α-[(2-aminophenyl)methyl]-N-ethyl-3-methyl- [ACD/Index Name]
132194-86-6 [RN]
2-AMINO-N-ETHYL-A-(3-METHYL-2-THIENYL)BENZENEETHANAMINE
2-Thiophenemethanamide, α-((2-aminophenyl)methyl)-N-ethyl-3-methyl-
Compound 8319

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

Density: 1.1±0.1 g/cm3
Boiling Point: 395.2±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.5±3.0 kJ/mol
Flash Point: 192.8±26.5 °C
Index of Refraction: 1.606
Molar Refractivity: 80.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.85
ACD/LogD (pH 5.5): 0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.55
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 5.15
ACD/KOC (pH 7.4): 42.77
Polar Surface Area: 66 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 233.6±3.0 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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.06E-007  (Modified Grain method)
    Subcooled liquid VP: 1.32E-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):  176.9
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  240.47 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.05E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.561E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -8.781  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.381
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6530
   Biowin2 (Non-Linear Model)     :   0.4178
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3635  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2699  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1118
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3511
 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):  0.00176 Pa (1.32E-005 mm Hg)
  Log Koa (Koawin est  ): 12.381
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0017 
       Octanol/air (Koa) model:  0.59 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.058 
       Mackay model           :  0.12 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 256.4161 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.501 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.089 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.715E+004
      Log Koc:  4.234 

 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 = 2.074 (BCF = 118.5)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  4.05E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.333E+007  hours   (9.72E+005 days)
    Half-Life from Model Lake : 2.545E+008  hours   (1.06E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       0.000318        1            1000       
   Water     11.5            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.06            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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