ChemSpider 2D Image | 2-Thiopheneethylamine | C6H9NS

2-Thiopheneethylamine

  • Molecular FormulaC6H9NS
  • Average mass127.207 Da
  • Monoisotopic mass127.045570 Da
  • ChemSpider ID104173

More details:

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

&β;-Aminoethylthiol
2-(2-Thienyl)ethanamin [German] [ACD/IUPAC Name]
2-(2-Thienyl)ethanamine [ACD/IUPAC Name]
2-(2-Thiényl)éthanamine [French] [ACD/IUPAC Name]
2-(thiophen-2-yl)ethan-1-amine
2-(Thiophen-2-yl)ethanamin
250-196-9 [EINECS]
2-Thiopheneethanamine [ACD/Index Name]
2-Thiopheneethylamine
30433-91-1 [RN]
More...

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

MFCD00051495 [DBID]
423270_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZERO/005227 [DBID]
ZERO/005760 [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: 199.7±15.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.6±3.0 kJ/mol
Flash Point: 74.6±20.4 °C
Index of Refraction: 1.567
Molar Refractivity: 37.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.14
ACD/LogD (pH 5.5): -2.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 54 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 115.4±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) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  213.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.147  (Modified Grain method)
    Subcooled liquid VP: 0.169 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):  6.359e+004
       log Kow used: 1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26513 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 :   4.41E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.869E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (KowWin est)
  Log Kaw used:  -4.744  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.124
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8955
   Biowin2 (Non-Linear Model)     :   0.9473
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8677  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6390  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3854
   Biowin6 (MITI Non-Linear Model):   0.3174
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6313
 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):  22.5 Pa (0.169 mm Hg)
  Log Koa (Koawin est  ): 6.124
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.33E-007 
       Octanol/air (Koa) model:  3.27E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.81E-006 
       Mackay model           :  1.07E-005 
       Octanol/air (Koa) model:  2.61E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.5135 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.271 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.73E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  389
      Log Koc:  2.590 

 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 = 0.363 (BCF = 2.307)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  4.41E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1499  hours   (62.44 days)
    Half-Life from Model Lake : 1.644E+004  hours   (685.1 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.55            4.54         1000       
   Water     39.6            360          1000       
   Soil      59.8            720          1000       
   Sediment  0.0889          3.24e+003    0          
     Persistence Time: 381 hr

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