Found 63 results

Search term: MF = 'C_{15}H_{27}NO_{3}Si'
ChemSpider 2D Image | (2R,3S)-3-Allyl-1-[dimethyl(2-methyl-2-propanyl)silyl]-3-ethyl-4-oxo-2-azetidinecarboxylic acid | C15H27NO3Si

(2R,3S)-3-Allyl-1-[dimethyl(2-methyl-2-propanyl)silyl]-3-ethyl-4-oxo-2-azetidinecarboxylic acid

  • Molecular FormulaC15H27NO3Si
  • Average mass297.465 Da
  • Monoisotopic mass297.176025 Da
  • ChemSpider ID8600157

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,3S)-3-Allyl-1-[dimethyl(2-methyl-2-propanyl)silyl]-3-ethyl-4-oxo-2-azetidincarbonsäure [German] [ACD/IUPAC Name]
(2R,3S)-3-Allyl-1-[dimethyl(2-methyl-2-propanyl)silyl]-3-ethyl-4-oxo-2-azetidinecarboxylic acid [ACD/IUPAC Name]
2-Azetidinecarboxylic acid, 1-[(1,1-dimethylethyl)dimethylsilyl]-3-ethyl-4-oxo-3-(2-propen-1-yl)-, (2R,3S)- [ACD/Index Name]
Acide (2R,3S)-3-allyl-1-[diméthyl(2-méthyl-2-propanyl)silyl]-3-éthyl-4-oxo-2-azétidinecarboxylique [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 368.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 67.5±6.0 kJ/mol
Flash Point: 176.6±25.9 °C
Index of Refraction: 1.494
Molar Refractivity: 83.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 1.02
ACD/BCF (pH 5.5): 1.14
ACD/KOC (pH 5.5): 10.07
ACD/LogD (pH 7.4): -0.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 58 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 34.1±5.0 dyne/cm
Molar Volume: 287.5±5.0 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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-007  (Modified Grain method)
    Subcooled liquid VP: 8.5E-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):  5.191
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1496 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.80E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.300E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -8.625  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.595
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3108
   Biowin2 (Non-Linear Model)     :   0.0177
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4822  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4972  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2759
   Biowin6 (MITI Non-Linear Model):   0.0392
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2522
 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):  0.00113 Pa (8.5E-006 mm Hg)
  Log Koa (Koawin est  ): 12.595
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00265 
       Octanol/air (Koa) model:  0.966 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0873 
       Mackay model           :  0.175 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.5878 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.268 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.131 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  508.2
      Log Koc:  2.706 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  5.8E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.741E+007  hours   (7.254E+005 days)
    Half-Life from Model Lake : 1.899E+008  hours   (7.914E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       0.000469        3.79         1000       
   Water     11              900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  2.42            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

Click to predict properties on the Chemicalize site


Advertisement