ChemSpider 2D Image | 1,1-Dimethyl-N-(4-methylphenyl)-1-(2-methyl-2-propanyl)silanamine | C13H23NSi

1,1-Dimethyl-N-(4-methylphenyl)-1-(2-methyl-2-propanyl)silanamine

  • Molecular FormulaC13H23NSi
  • Average mass221.414 Da
  • Monoisotopic mass221.159973 Da
  • ChemSpider ID9542943

More details:

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

1,1-Dimethyl-N-(4-methylphenyl)-1-(2-methyl-2-propanyl)silanamin [German] [ACD/IUPAC Name]
1,1-Dimethyl-N-(4-methylphenyl)-1-(2-methyl-2-propanyl)silanamine [ACD/IUPAC Name]
1,1-Diméthyl-N-(4-méthylphényl)-1-(2-méthyl-2-propanyl)silanamine [French] [ACD/IUPAC Name]
Benzenamine, N-[(1,1-dimethylethyl)dimethylsilyl]-4-methyl- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 274.2±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.3±3.0 kJ/mol
Flash Point: 119.7±21.5 °C
Index of Refraction: 1.508
Molar Refractivity: 72.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.43
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 764.23
ACD/KOC (pH 5.5): 3135.28
ACD/LogD (pH 7.4): 4.59
ACD/BCF (pH 7.4): 1817.61
ACD/KOC (pH 7.4): 7456.74
Polar Surface Area: 12 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 27.4±3.0 dyne/cm
Molar Volume: 243.5±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  262.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00793  (Modified Grain method)
    Subcooled liquid VP: 0.0141 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):  2.094
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.35974 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.103E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -2.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.926
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5129
   Biowin2 (Non-Linear Model)     :   0.2173
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4229  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3063  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1974
   Biowin6 (MITI Non-Linear Model):   0.0703
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6495
 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):  1.88 Pa (0.0141 mm Hg)
  Log Koa (Koawin est  ): 7.926
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6E-006 
       Octanol/air (Koa) model:  2.07E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.76E-005 
       Mackay model           :  0.000128 
       Octanol/air (Koa) model:  0.00165 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.2296 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.411 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.26E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2635
      Log Koc:  3.421 

 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 = 3.094 (BCF = 1243)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      36.79  hours   (1.533 days)
    Half-Life from Model Lake :      526.1  hours   (21.92 days)

 Removal In Wastewater Treatment:
    Total removal:              75.48  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.55  percent
    Total to Air:                0.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.18            4.82         1000       
   Water     11.6            900          1000       
   Soil      65.6            1.8e+003     1000       
   Sediment  22.7            8.1e+003     0          
     Persistence Time: 1.32e+003 hr

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