ChemSpider 2D Image | N-Methyl-2-(2-thienyl)ethanamine | C7H11NS

N-Methyl-2-(2-thienyl)ethanamine

  • Molecular FormulaC7H11NS
  • Average mass141.234 Da
  • Monoisotopic mass141.061218 Da
  • ChemSpider ID385725

More details:

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

106891-32-1 [RN]
2-Thiopheneethanamine, N-methyl- [ACD/Index Name]
Methyl-(2-thiophen-2-yl-ethyl)-amine
MFCD04114520 [MDL number]
N-Methyl-2-(2-thienyl)ethanamin [German] [ACD/IUPAC Name]
N-Methyl-2-(2-thienyl)ethanamine [ACD/IUPAC Name]
N-Méthyl-2-(2-thiényl)éthanamine [French] [ACD/IUPAC Name]
2-Thiopheneethanamine,N-methyl-
7404-71-9 [RN]
methyl (2-thiophen-2-ylethyl)amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC400125 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 202.9±15.0 °C at 760 mmHg
    Vapour Pressure: 0.3±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.9±3.0 kJ/mol
    Flash Point: 76.5±20.4 °C
    Index of Refraction: 1.531
    Molar Refractivity: 42.4±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.27
    ACD/LogD (pH 5.5): -1.60
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.09
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 40 Å2
    Polarizability: 16.8±0.5 10-24cm3
    Surface Tension: 35.6±3.0 dyne/cm
    Molar Volume: 137.1±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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  217.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.131  (Modified Grain method)
    Subcooled liquid VP: 0.137 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):  2.233e+004
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20783 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 :   9.69E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.090E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -4.402  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.252
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8888
   Biowin2 (Non-Linear Model)     :   0.9364
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8367  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6187  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3440
   Biowin6 (MITI Non-Linear Model):   0.2402
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5517
 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):  18.3 Pa (0.137 mm Hg)
  Log Koa (Koawin est  ): 6.252
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64E-007 
       Octanol/air (Koa) model:  4.39E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.93E-006 
       Mackay model           :  1.31E-005 
       Octanol/air (Koa) model:  3.51E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.7783 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.286 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.54E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  539
      Log Koc:  2.732 

 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 = 0.722 (BCF = 5.27)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  9.69E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      719.3  hours   (29.97 days)
    Half-Life from Model Lake :       7946  hours   (331.1 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.305           2.57         1000       
   Water     33.8            360          1000       
   Soil      65.8            720          1000       
   Sediment  0.103           3.24e+003    0          
     Persistence Time: 404 hr

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