Found 5 results

Search term: MF = 'C_{23}H_{45}NO_{3}Si'
ChemSpider 2D Image | (2S)-N,N-Dimethyl-2-({(3R,4R)-4-[(triisopropylsilyl)oxy]-6-hepten-3-yl}oxy)-4-pentenamide | C23H45NO3Si

(2S)-N,N-Dimethyl-2-({(3R,4R)-4-[(triisopropylsilyl)oxy]-6-hepten-3-yl}oxy)-4-pentenamide

  • Molecular FormulaC23H45NO3Si
  • Average mass411.694 Da
  • Monoisotopic mass411.316864 Da
  • ChemSpider ID9691959

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S)-N,N-Dimethyl-2-({(3R,4R)-4-[(triisopropylsilyl)oxy]-6-hepten-3-yl}oxy)-4-pentenamid [German] [ACD/IUPAC Name]
(2S)-N,N-Dimethyl-2-({(3R,4R)-4-[(triisopropylsilyl)oxy]-6-hepten-3-yl}oxy)-4-pentenamide [ACD/IUPAC Name]
(2S)-N,N-Diméthyl-2-({(3R,4R)-4-[(triisopropylsilyl)oxy]-6-heptén-3-yl}oxy)-4-penténamide [French] [ACD/IUPAC Name]
4-Pentenamide, 2-[[(1R,2R)-1-ethyl-2-[[tris(1-methylethyl)silyl]oxy]-4-penten-1-yl]oxy]-N,N-dimethyl-, (2S)- [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: 448.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.7±3.0 kJ/mol
Flash Point: 225.3±28.7 °C
Index of Refraction: 1.458
Molar Refractivity: 123.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 7.12
ACD/LogD (pH 5.5): 6.28
ACD/BCF (pH 5.5): 34990.19
ACD/KOC (pH 5.5): 62250.21
ACD/LogD (pH 7.4): 6.28
ACD/BCF (pH 7.4): 34990.19
ACD/KOC (pH 7.4): 62250.21
Polar Surface Area: 39 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 27.5±3.0 dyne/cm
Molar Volume: 453.5±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) =  6.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.79E-007  (Modified Grain method)
    Subcooled liquid VP: 6.25E-006 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):  0.003326
       log Kow used: 6.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9444 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.82E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.802E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.90  (KowWin est)
  Log Kaw used:  -5.806  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.706
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4143
   Biowin2 (Non-Linear Model)     :   0.0272
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2265  (months      )
   Biowin4 (Primary Survey Model) :   3.4494  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4995
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0635
 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):  0.000833 Pa (6.25E-006 mm Hg)
  Log Koa (Koawin est  ): 12.706
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0036 
       Octanol/air (Koa) model:  1.25 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.115 
       Mackay model           :  0.224 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.9526 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.995 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 0.169 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.602E+005
      Log Koc:  5.205 

 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 = 4.612 (BCF = 4.093e+004)
       log Kow used: 6.90 (estimated)

 Volatilization from Water:
    Henry LC:  3.82E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.11E+004  hours   (1296 days)
    Half-Life from Model Lake : 3.395E+005  hours   (1.414E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.80  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.02  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       0.0147          1.7          1000       
   Water     1.58            1.44e+003    1000       
   Soil      32.8            2.88e+003    1000       
   Sediment  65.7            1.3e+004     0          
     Persistence Time: 4.72e+003 hr

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