ChemSpider 2D Image | Ethanamine, 2-((2-(dimethylphenylsilyl)ethyl)thio)- | C12H21NSSi

Ethanamine, 2-((2-(dimethylphenylsilyl)ethyl)thio)-

  • Molecular FormulaC12H21NSSi
  • Average mass239.452 Da
  • Monoisotopic mass239.116394 Da
  • ChemSpider ID113870

More details:

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

2-({2-[Dimethyl(phenyl)silyl]ethyl}sulfanyl)ethanamin [German] [ACD/IUPAC Name]
2-({2-[Dimethyl(phenyl)silyl]ethyl}sulfanyl)ethanamine [ACD/IUPAC Name]
2-({2-[Diméthyl(phényl)silyl]éthyl}sulfanyl)éthanamine [French] [ACD/IUPAC Name]
Ethanamine, 2-((2-(dimethylphenylsilyl)ethyl)thio)-
Ethanamine, 2-[[2-(dimethylphenylsilyl)ethyl]thio]- [ACD/Index Name]
((2-Dimethylphenylsilyl)ethylthio)ethylamine
81633-87-6 [RN]

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

Sdk 103 [DBID]
Skd-103 [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: 336.7±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.0±3.0 kJ/mol
Flash Point: 157.4±23.7 °C
Index of Refraction: 1.531
Molar Refractivity: 74.9±0.4 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 0.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.58
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 11.96
ACD/KOC (pH 7.4): 66.95
Polar Surface Area: 51 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 34.3±5.0 dyne/cm
Molar Volume: 242.2±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000189  (Modified Grain method)
    Subcooled liquid VP: 0.000758 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):  125.5
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  305.42 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.745E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -5.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.879
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9155
   Biowin2 (Non-Linear Model)     :   0.9254
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7165  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5504  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2726
   Biowin6 (MITI Non-Linear Model):   0.0900
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6992
 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):  0.101 Pa (0.000758 mm Hg)
  Log Koa (Koawin est  ): 9.879
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.97E-005 
       Octanol/air (Koa) model:  0.00186 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00107 
       Mackay model           :  0.00237 
       Octanol/air (Koa) model:  0.129 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.8184 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.341 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00172 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.039E+004
      Log Koc:  4.309 

 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 = 2.313 (BCF = 205.5)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.445E+004  hours   (1435 days)
    Half-Life from Model Lake : 3.759E+005  hours   (1.566E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       0.0948          4.68         1000       
   Water     14.1            900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  2.7             8.1e+003     0          
     Persistence Time: 1.38e+003 hr

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