ChemSpider 2D Image | N,N-Dimethyl-5-(triethylsilyl)-2,4-pentadiyn-1-amine | C13H23NSi

N,N-Dimethyl-5-(triethylsilyl)-2,4-pentadiyn-1-amine

  • Molecular FormulaC13H23NSi
  • Average mass221.414 Da
  • Monoisotopic mass221.159973 Da
  • ChemSpider ID10005658

More details:

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

2,4-Pentadiyn-1-amine, N,N-dimethyl-5-(triethylsilyl)- [ACD/Index Name]
N,N-Dimethyl-5-(triethylsilyl)-2,4-pentadiin-1-amin [German] [ACD/IUPAC Name]
N,N-Dimethyl-5-(triethylsilyl)-2,4-pentadiyn-1-amine [ACD/IUPAC Name]
N,N-Diméthyl-5-(triéthylsilyl)-2,4-pentadiyn-1-amine [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: 263.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.1±3.0 kJ/mol
Flash Point: 113.1±27.9 °C
Index of Refraction: 1.472
Molar Refractivity: 70.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.82
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 206.70
ACD/KOC (pH 5.5): 854.63
ACD/LogD (pH 7.4): 4.55
ACD/BCF (pH 7.4): 1640.12
ACD/KOC (pH 7.4): 6781.20
Polar Surface Area: 3 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 29.8±3.0 dyne/cm
Molar Volume: 252.7±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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  267.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00286  (Modified Grain method)
    Subcooled liquid VP: 0.0109 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):  53.01
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3995 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.46E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.572E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -2.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.458
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4369
   Biowin2 (Non-Linear Model)     :   0.0864
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4551  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2403  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1683
   Biowin6 (MITI Non-Linear Model):   0.0526
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5327
 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):  1.45 Pa (0.0109 mm Hg)
  Log Koa (Koawin est  ): 7.458
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E-006 
       Octanol/air (Koa) model:  7.05E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.46E-005 
       Mackay model           :  0.000165 
       Octanol/air (Koa) model:  0.000563 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.9998 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.850 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.006000 E-17 cm3/molecule-sec
      Half-Life =   191.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00012 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.06E+004
      Log Koc:  4.025 

 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 = 2.738 (BCF = 546.9)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.46E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      36.93  hours   (1.539 days)
    Half-Life from Model Lake :      527.7  hours   (21.99 days)

 Removal In Wastewater Treatment:
    Total removal:              54.29  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    53.21  percent
    Total to Air:                0.58  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0778          1.7          1000       
   Water     14.2            900          1000       
   Soil      75.9            1.8e+003     1000       
   Sediment  9.75            8.1e+003     0          
     Persistence Time: 1.14e+003 hr

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