ChemSpider 2D Image | (4E)-N,N-Dimethyl-3-(trimethylsilyl)-4-hexenamide | C11H23NOSi

(4E)-N,N-Dimethyl-3-(trimethylsilyl)-4-hexenamide

  • Molecular FormulaC11H23NOSi
  • Average mass213.392 Da
  • Monoisotopic mass213.154892 Da
  • ChemSpider ID4518454
  • Double-bond stereo - Double-bond stereo


More details:






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

(4E)-N,N-Dimethyl-3-(trimethylsilyl)-4-hexenamid [German] [ACD/IUPAC Name]
(4E)-N,N-Dimethyl-3-(trimethylsilyl)-4-hexenamide [ACD/IUPAC Name]
(4E)-N,N-Diméthyl-3-(triméthylsilyl)-4-hexénamide [French] [ACD/IUPAC Name]
4-Hexenamide, N,N-dimethyl-3-(trimethylsilyl)-, (4E)- [ACD/Index Name]
3-Trimethylsilylhex-4-enamide, N,N-dimethyl-

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

Density: 0.9±0.1 g/cm3
Boiling Point: 268.5±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.7±3.0 kJ/mol
Flash Point: 116.2±25.4 °C
Index of Refraction: 1.449
Molar Refractivity: 65.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 169.97
ACD/KOC (pH 5.5): 1374.37
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 169.97
ACD/KOC (pH 7.4): 1374.38
Polar Surface Area: 20 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 24.7±3.0 dyne/cm
Molar Volume: 244.2±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00695  (Modified Grain method)
    Subcooled liquid VP: 0.0101 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):  87.88
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.586 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.42E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.221E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -4.743  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.823
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8561
   Biowin2 (Non-Linear Model)     :   0.9352
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6734  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7453  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2175
   Biowin6 (MITI Non-Linear Model):   0.0957
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4961
 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):  1.35 Pa (0.0101 mm Hg)
  Log Koa (Koawin est  ): 7.823
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E-006 
       Octanol/air (Koa) model:  1.63E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.05E-005 
       Mackay model           :  0.000178 
       Octanol/air (Koa) model:  0.0013 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.2842 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  89.8842 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.560 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.428 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000129 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  805.8
      Log Koc:  2.906 

 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 = 1.669 (BCF = 46.7)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  4.42E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1937  hours   (80.69 days)
    Half-Life from Model Lake : 2.125E+004  hours   (885.3 days)

 Removal In Wastewater Treatment:
    Total removal:               6.45  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       0.0581          1.26         1000       
   Water     19.3            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  0.525           8.1e+003     0          
     Persistence Time: 1.03e+003 hr




                    

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