ChemSpider 2D Image | N,N,N',N'-Tetrakis(trimethylsilyl)-1,4-butanediamine | C16H44N2Si4

N,N,N',N'-Tetrakis(trimethylsilyl)-1,4-butanediamine

  • Molecular FormulaC16H44N2Si4
  • Average mass376.876 Da
  • Monoisotopic mass376.258148 Da
  • ChemSpider ID521487

More details:






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

1,4-Butanediamine, N,N,N',N'-tetrakis(trimethylsilyl)-
1,4-Butanediamine, N1,N1,N4,N4-tetrakis(trimethylsilyl)- [ACD/Index Name]
N,N,N',N'-Tetrakis(trimethylsilyl)-1,4-butandiamin [German] [ACD/IUPAC Name]
N,N,N',N'-Tetrakis(trimethylsilyl)-1,4-butanediamine [ACD/IUPAC Name]
N,N,N',N'-Tétrakis(triméthylsilyl)-1,4-butanediamine [French] [ACD/IUPAC Name]
39772-63-9 [RN]
Putrescine tetraTMS
Putrescine tetra-TMS

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 357.9±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.3±3.0 kJ/mol
Flash Point: 170.2±30.7 °C
Index of Refraction: 1.439
Molar Refractivity: 118.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.18
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 42.09
ACD/KOC (pH 5.5): 34.59
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 42.09
ACD/KOC (pH 7.4): 34.59
Polar Surface Area: 6 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 20.4±3.0 dyne/cm
Molar Volume: 450.1±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) =  6.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  273.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00758  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.01778
       log Kow used: 6.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6246e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.114E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.30  (KowWin est)
  Log Kaw used:  -4.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.624
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5681
   Biowin2 (Non-Linear Model)     :   0.0876
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3663  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3040  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2065
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0148
 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):  1.05 Pa (0.00784 mm Hg)
  Log Koa (Koawin est  ): 10.624
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.87E-006 
       Octanol/air (Koa) model:  0.0103 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000104 
       Mackay model           :  0.00023 
       Octanol/air (Koa) model:  0.452 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.9893 E-12 cm3/molecule-sec
      Half-Life =     0.412 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.939 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000167 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.577E+005
      Log Koc:  5.411 

 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 = 4.149 (BCF = 1.411e+004)
       log Kow used: 6.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      981.8  hours   (40.91 days)
    Half-Life from Model Lake : 1.087E+004  hours   (453.1 days)

 Removal In Wastewater Treatment:
    Total removal:              93.09  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.31  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       0.147           9.88         1000       
   Water     3.07            900          1000       
   Soil      32.3            1.8e+003     1000       
   Sediment  64.5            8.1e+003     0          
     Persistence Time: 2.74e+003 hr




                    

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