ChemSpider 2D Image | phenyl-2-aminoethyl sulfide | C8H11NS

phenyl-2-aminoethyl sulfide

  • Molecular FormulaC8H11NS
  • Average mass153.245 Da
  • Monoisotopic mass153.061218 Da
  • ChemSpider ID33964

More details:

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

2-(phenylsulfanyl)ethan-1-amine
2-(Phenylsulfanyl)ethanamin [German] [ACD/IUPAC Name]
2-(Phenylsulfanyl)ethanamine [ACD/IUPAC Name]
2-(Phénylsulfanyl)éthanamine [French] [ACD/IUPAC Name]
2014-75-7 [RN]
Ethanamine, 2-(phenylthio)- [ACD/Index Name]
phenyl-2-aminoethyl sulfide
[(2-aminoethyl)sulfanyl]benzene
[2-(phenylthio)ethyl]amine
[2014-75-7] [RN]
More...

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

MFCD00014824 [DBID]
NSC 203124 [DBID]
NSC 215186 [DBID]
NSC203124 [DBID]
NSC215186 [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: 252.6±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.0±3.0 kJ/mol
    Flash Point: 106.6±22.6 °C
    Index of Refraction: 1.592
    Molar Refractivity: 47.6±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.82
    ACD/LogD (pH 5.5): -1.07
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.45
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 10.13
    Polar Surface Area: 51 Å2
    Polarizability: 18.9±0.5 10-24cm3
    Surface Tension: 45.7±5.0 dyne/cm
    Molar Volume: 140.7±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) =  1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  256.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  43.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0128  (Modified Grain method)
    Subcooled liquid VP: 0.0189 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):  3.13e+004
       log Kow used: 1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4819.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-008  atm-m3/mole
   Group Method:   5.48E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.246E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -6.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.668
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9565
   Biowin2 (Non-Linear Model)     :   0.9768
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9070  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6748  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4294
   Biowin6 (MITI Non-Linear Model):   0.3267
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8064
 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):  2.52 Pa (0.0189 mm Hg)
  Log Koa (Koawin est  ): 7.668
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.19E-006 
       Octanol/air (Koa) model:  1.14E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.3E-005 
       Mackay model           :  9.52E-005 
       Octanol/air (Koa) model:  0.000913 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.2155 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.412 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.91E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1323
      Log Koc:  3.122 

 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 = 0.543 (BCF = 3.489)
       log Kow used: 1.61 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.323E+005  hours   (5511 days)
    Half-Life from Model Lake : 1.443E+006  hours   (6.012E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.0934          4.82         1000       
   Water     29.2            360          1000       
   Soil      70.7            720          1000       
   Sediment  0.0738          3.24e+003    0          
     Persistence Time: 596 hr

    Click to predict properties on the Chemicalize site


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