ChemSpider 2D Image | 2-[(4-Methoxyphenyl)sulfanyl]ethanamine | C9H13NOS

2-[(4-Methoxyphenyl)sulfanyl]ethanamine

  • Molecular FormulaC9H13NOS
  • Average mass183.271 Da
  • Monoisotopic mass183.071777 Da
  • ChemSpider ID15075168

More details:

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

2-[(4-Methoxyphenyl)sulfanyl]ethanamin [German] [ACD/IUPAC Name]
2-[(4-Methoxyphenyl)sulfanyl]ethanamine [ACD/IUPAC Name]
2-[(4-Méthoxyphényl)sulfanyl]éthanamine [French] [ACD/IUPAC Name]
Ethanamine, 2-[(4-methoxyphenyl)thio]- [ACD/Index Name]
2-((4-Methoxyphenyl)thio)ethanamine
2-(4-methoxyphenyl)sulfanylethanamine
2-[(4-Methoxyphenyl)sulfanyl]ethan-1-amine
2-[(4-methoxyphenyl)thio]ethanamine
2-<(4-methoxyphenyl)thio>-1-aminoethane
36155-36-9 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 301.0±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.1±3.0 kJ/mol
    Flash Point: 135.8±23.7 °C
    Index of Refraction: 1.576
    Molar Refractivity: 54.0±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.20
    ACD/LogD (pH 5.5): -1.19
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.18
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.71
    Polar Surface Area: 61 Å2
    Polarizability: 21.4±0.5 10-24cm3
    Surface Tension: 45.9±5.0 dyne/cm
    Molar Volume: 163.1±5.0 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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  289.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00129  (Modified Grain method)
    Subcooled liquid VP: 0.00336 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):  1.93e+004
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2712 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-009  atm-m3/mole
   Group Method:   4.45E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.612E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -7.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.975
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9460
   Biowin2 (Non-Linear Model)     :   0.9773
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7605  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7037  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5275
   Biowin6 (MITI Non-Linear Model):   0.4090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7821
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.448 Pa (0.00336 mm Hg)
  Log Koa (Koawin est  ): 8.975
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.7E-006 
       Octanol/air (Koa) model:  0.000232 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000242 
       Mackay model           :  0.000535 
       Octanol/air (Koa) model:  0.0182 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.6813 E-12 cm3/molecule-sec
      Half-Life =     0.196 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.347 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000389 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  942
      Log Koc:  2.974 

 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 = 0.605 (BCF = 4.027)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.781E+005  hours   (7421 days)
    Half-Life from Model Lake : 1.943E+006  hours   (8.097E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.0769          4.69         1000       
   Water     27.9            360          1000       
   Soil      72              720          1000       
   Sediment  0.0745          3.24e+003    0          
     Persistence Time: 614 hr

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