ChemSpider 2D Image | MFCD00093859 | C11H19NSi

MFCD00093859

  • Molecular FormulaC11H19NSi
  • Average mass193.361 Da
  • Monoisotopic mass193.128677 Da
  • ChemSpider ID123486

More details:

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

16087-24-4 [RN]
1-Dimethylamino-4-trimethylsilylbenzene
Benzenamine, N,N-dimethyl-4-(trimethylsilyl)- [ACD/Index Name]
MFCD00093859
N,N-Dimethyl-4-(trimethylsilyl)anilin [German] [ACD/IUPAC Name]
N,N-Dimethyl-4-(trimethylsilyl)aniline [ACD/IUPAC Name]
N,N-Diméthyl-4-(triméthylsilyl)aniline [French] [ACD/IUPAC Name]
N,N-dimethyl-4-trimethylsilylaniline

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 253.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.1±3.0 kJ/mol
Flash Point: 107.2±22.6 °C
Index of Refraction: 1.496
Molar Refractivity: 62.5±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.83
ACD/LogD (pH 5.5): 4.26
ACD/BCF (pH 5.5): 991.01
ACD/KOC (pH 5.5): 4706.00
ACD/LogD (pH 7.4): 4.31
ACD/BCF (pH 7.4): 1104.31
ACD/KOC (pH 7.4): 5244.00
Polar Surface Area: 3 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 27.1±5.0 dyne/cm
Molar Volume: 214.1±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  228.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0838  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.888
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  603.63 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.095E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -2.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.542
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4502
   Biowin2 (Non-Linear Model)     :   0.1235
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5171  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2808  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0870
   Biowin6 (MITI Non-Linear Model):   0.0349
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0184
 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):  10.5 Pa (0.0789 mm Hg)
  Log Koa (Koawin est  ): 6.542
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.85E-007 
       Octanol/air (Koa) model:  8.55E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.03E-005 
       Mackay model           :  2.28E-005 
       Octanol/air (Koa) model:  6.84E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.9784 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.632 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.66E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  550
      Log Koc:  2.740 

 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 = 2.759 (BCF = 574.4)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  0.000217 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.171  hours
    Half-Life from Model Lake :        173  hours   (7.209 days)

 Removal In Wastewater Treatment:
    Total removal:              58.14  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    53.60  percent
    Total to Air:                4.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0792          1.26         1000       
   Water     10.6            900          1000       
   Soil      81.5            1.8e+003     1000       
   Sediment  7.78            8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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