ChemSpider 2D Image | 1,1,1-Trimethyl-N-(trimethylsilyl)-N-(2-[(trimethylsilyl)oxy]-2-{4-[(trimethylsilyl)oxy]phenyl}ethyl)silanamine | C20H43NO2Si4

1,1,1-Trimethyl-N-(trimethylsilyl)-N-(2-[(trimethylsilyl)oxy]-2-{4-[(trimethylsilyl)oxy]phenyl}ethyl)silanamine

  • Molecular FormulaC20H43NO2Si4
  • Average mass441.903 Da
  • Monoisotopic mass441.237091 Da
  • ChemSpider ID521477

More details:

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

1,1,1-Trimethyl-N-(trimethylsilyl)-N-(2-[(trimethylsilyl)oxy]-2-{4-[(trimethylsilyl)oxy]phenyl}ethyl)silanamin [German] [ACD/IUPAC Name]
1,1,1-Trimethyl-N-(trimethylsilyl)-N-(2-[(trimethylsilyl)oxy]-2-{4-[(trimethylsilyl)oxy]phenyl}ethyl)silanamine [ACD/IUPAC Name]
1,1,1-Triméthyl-N-(triméthylsilyl)-N-(2-[(triméthylsilyl)oxy]-2-{4-[(triméthylsilyl)oxy]phényl}éthyl)silanamine [French] [ACD/IUPAC Name]
Benzeneethanamine, N,N-bis(trimethylsilyl)-β,4-bis[(trimethylsilyl)oxy]- [ACD/Index Name]
Silanamine, 1,1,1-trimethyl-N-(trimethylsilyl)-N-[2-[(trimethylsilyl)oxy]-2-[4-[(trimethylsilyl)oxy]phenyl]ethyl]-
Trimethyl-N-(trimethylsilyl)-N-(2-[(trimethylsilyl)oxy]-2-(4-[(trimethylsilyl)oxy]phenyl)ethyl)silanamine

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

Density: 0.9±0.1 g/cm3
Boiling Point: 408.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.1±3.0 kJ/mol
Flash Point: 200.9±31.5 °C
Index of Refraction: 1.464
Molar Refractivity: 133.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 20.02
ACD/KOC (pH 5.5): 39.10
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 20.20
ACD/KOC (pH 7.4): 39.45
Polar Surface Area: 22 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 22.7±3.0 dyne/cm
Molar Volume: 485.1±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) =  7.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.03E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000117 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):  0.0003525
       log Kow used: 7.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0016492 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Silanes (alkoxy)
       Silamines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.99E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.998E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.82  (KowWin est)
  Log Kaw used:  -3.690  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.510
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5372
   Biowin2 (Non-Linear Model)     :   0.0367
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2226  (months      )
   Biowin4 (Primary Survey Model) :   3.2102  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5251
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4414
 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):  0.0156 Pa (0.000117 mm Hg)
  Log Koa (Koawin est  ): 11.510
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000192 
       Octanol/air (Koa) model:  0.0794 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0069 
       Mackay model           :  0.0152 
       Octanol/air (Koa) model:  0.864 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.9124 E-12 cm3/molecule-sec
      Half-Life =     0.202 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.426 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.011 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.577E+006
      Log Koc:  6.818 

 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 = 3.689 (BCF = 4881)
       log Kow used: 7.82 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      248.8  hours   (10.37 days)
    Half-Life from Model Lake :       2890  hours   (120.4 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.0463          4.85         1000       
   Water     1.42            1.44e+003    1000       
   Soil      29.8            2.88e+003    1000       
   Sediment  68.8            1.3e+004     0          
     Persistence Time: 4.67e+003 hr

Click to predict properties on the Chemicalize site


Advertisement