ChemSpider 2D Image | 2-{[2-(Trimethylsilyl)ethyl]sulfanyl}ethanamine | C7H19NSSi

2-{[2-(Trimethylsilyl)ethyl]sulfanyl}ethanamine

  • Molecular FormulaC7H19NSSi
  • Average mass177.383 Da
  • Monoisotopic mass177.100739 Da
  • ChemSpider ID49303

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

2-{[2-(Trimethylsilyl)ethyl]sulfanyl}ethanamin [German] [ACD/IUPAC Name]
2-{[2-(Trimethylsilyl)ethyl]sulfanyl}ethanamine [ACD/IUPAC Name]
2-{[2-(Triméthylsilyl)éthyl]sulfanyl}éthanamine [French] [ACD/IUPAC Name]
Ethanamine, 2-[[2-(trimethylsilyl)ethyl]thio]- [ACD/Index Name]
{2-[(2-AMINOETHYL)SULFANYL]ETHYL}TRIMETHYLSILANE
2-((2-(Trimethylsilyl)ethyl)thio)ethylamine
80589-36-2 [RN]
Ethanamine, 2-((2-(trimethylsilyl)ethyl)thio)-
Ethylamine, 2-((2-(trimethylsilyl)ethyl)thio)-
MFCD01726918
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Kas 010 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 232.9±20.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.0±3.0 kJ/mol
Flash Point: 94.7±21.8 °C
Index of Refraction: 1.466
Molar Refractivity: 54.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): -0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.13
ACD/BCF (pH 7.4): 1.67
ACD/KOC (pH 7.4): 16.57
Polar Surface Area: 51 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 26.9±3.0 dyne/cm
Molar Volume: 197.5±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  215.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.167  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6072
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73.719 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.28E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.419E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -4.757  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.077
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8169
   Biowin2 (Non-Linear Model)     :   0.8320
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8316  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6351  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4166
   Biowin6 (MITI Non-Linear Model):   0.2491
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8786
 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):  20.5 Pa (0.154 mm Hg)
  Log Koa (Koawin est  ): 7.077
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46E-007 
       Octanol/air (Koa) model:  2.93E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.28E-006 
       Mackay model           :  1.17E-005 
       Octanol/air (Koa) model:  0.000234 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.0181 E-12 cm3/molecule-sec
      Half-Life =     0.202 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.421 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 8.48E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  840
      Log Koc:  2.924 

 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 = 1.084 (BCF = 12.12)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  4.28E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1823  hours   (75.97 days)
    Half-Life from Model Lake :     2E+004  hours   (833.4 days)

 Removal In Wastewater Treatment:
    Total removal:               2.70  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.477           4.84         1000       
   Water     28.3            360          1000       
   Soil      71.1            720          1000       
   Sediment  0.15            3.24e+003    0          
     Persistence Time: 446 hr




                    

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