ChemSpider 2D Image | N-Benzyl-3-(triethylsilyl)-1-propanamine | C16H29NSi

N-Benzyl-3-(triethylsilyl)-1-propanamine

  • Molecular FormulaC16H29NSi
  • Average mass263.494 Da
  • Monoisotopic mass263.206940 Da
  • ChemSpider ID9229691

More details:

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

Benzenemethanamine, N-[3-(triethylsilyl)propyl]- [ACD/Index Name]
N-Benzyl-3-(triethylsilyl)-1-propanamin [German] [ACD/IUPAC Name]
N-Benzyl-3-(triethylsilyl)-1-propanamine [ACD/IUPAC Name]
N-Benzyl-3-(triéthylsilyl)-1-propanamine [French] [ACD/IUPAC 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: 326.1±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.8±3.0 kJ/mol
Flash Point: 151.1±20.9 °C
Index of Refraction: 1.482
Molar Refractivity: 85.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.72
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 4.95
ACD/KOC (pH 5.5): 14.60
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 25.13
ACD/KOC (pH 7.4): 74.13
Polar Surface Area: 12 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 28.3±3.0 dyne/cm
Molar Volume: 298.9±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) =  5.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000179  (Modified Grain method)
    Subcooled liquid VP: 0.000589 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):  1.94
       log Kow used: 5.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.030094 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.199E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.88  (KowWin est)
  Log Kaw used:  -3.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.048
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9040
   Biowin2 (Non-Linear Model)     :   0.8981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6633  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5157  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2446
   Biowin6 (MITI Non-Linear Model):   0.0950
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6643
 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):  0.0785 Pa (0.000589 mm Hg)
  Log Koa (Koawin est  ): 9.048
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.82E-005 
       Octanol/air (Koa) model:  0.000274 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00138 
       Mackay model           :  0.00305 
       Octanol/air (Koa) model:  0.0215 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.4761 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.373 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00221 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.079E+005
      Log Koc:  5.033 

 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 = 3.825 (BCF = 6686)
       log Kow used: 5.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      58.91  hours   (2.455 days)
    Half-Life from Model Lake :      778.8  hours   (32.45 days)

 Removal In Wastewater Treatment:
    Total removal:              91.57  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.78  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       0.0577          2.75         1000       
   Water     4.63            900          1000       
   Soil      38.2            1.8e+003     1000       
   Sediment  57.2            8.1e+003     0          
     Persistence Time: 2.27e+003 hr

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