Found 15 results

Search term: MF = 'C_{30}H_{37}NO_{3}Si'
ChemSpider 2D Image | (3R,4R)-1-Benzyl-3-(benzyloxy)-4-[(R)-{[dimethyl(2-methyl-2-propanyl)silyl]oxy}(phenyl)methyl]-2-azetidinone | C30H37NO3Si

(3R,4R)-1-Benzyl-3-(benzyloxy)-4-[(R)-{[dimethyl(2-methyl-2-propanyl)silyl]oxy}(phenyl)methyl]-2-azetidinone

  • Molecular FormulaC30H37NO3Si
  • Average mass487.705 Da
  • Monoisotopic mass487.254272 Da
  • ChemSpider ID9937365

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3R,4R)-1-Benzyl-3-(benzyloxy)-4-[(R)-{[dimethyl(2-methyl-2-propanyl)silyl]oxy}(phenyl)methyl]-2-azetidinon [German] [ACD/IUPAC Name]
(3R,4R)-1-Benzyl-3-(benzyloxy)-4-[(R)-{[dimethyl(2-methyl-2-propanyl)silyl]oxy}(phenyl)methyl]-2-azetidinone [ACD/IUPAC Name]
(3R,4R)-1-Benzyl-3-(benzyloxy)-4-[(R)-{[diméthyl(2-méthyl-2-propanyl)silyl]oxy}(phényl)méthyl]-2-azétidinone [French] [ACD/IUPAC Name]
2-Azetidinone, 4-[(R)-[[(1,1-dimethylethyl)dimethylsilyl]oxy]phenylmethyl]-3-(phenylmethoxy)-1-(phenylmethyl)-, (3R,4R)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 591.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.2±3.0 kJ/mol
Flash Point: 311.2±30.1 °C
Index of Refraction: 1.579
Molar Refractivity: 145.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 8.25
ACD/LogD (pH 5.5): 7.42
ACD/BCF (pH 5.5): 255092.53
ACD/KOC (pH 5.5): 258041.05
ACD/LogD (pH 7.4): 7.42
ACD/BCF (pH 7.4): 255092.53
ACD/KOC (pH 7.4): 258041.05
Polar Surface Area: 39 Å2
Polarizability: 57.8±0.5 10-24cm3
Surface Tension: 43.2±5.0 dyne/cm
Molar Volume: 438.8±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) =  7.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-012  (Modified Grain method)
    Subcooled liquid VP: 4.31E-010 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):  0.0003446
       log Kow used: 7.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.050951 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.07E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.259E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.49  (KowWin est)
  Log Kaw used:  -10.539  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.029
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5785
   Biowin2 (Non-Linear Model)     :   0.2727
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9124  (months      )
   Biowin4 (Primary Survey Model) :   3.2010  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5140
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4007
 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):  5.75E-008 Pa (4.31E-010 mm Hg)
  Log Koa (Koawin est  ): 18.029
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  52.2 
       Octanol/air (Koa) model:  2.62E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.9399 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.889 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.459E+007
      Log Koc:  7.164 

 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 = 4.139 (BCF = 1.377e+004)
       log Kow used: 7.49 (estimated)

 Volatilization from Water:
    Henry LC:  7.07E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.829E+009  hours   (7.62E+007 days)
    Half-Life from Model Lake : 1.995E+010  hours   (8.313E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.0045          3.78         1000       
   Water     1.23            1.44e+003    1000       
   Soil      40.9            2.88e+003    1000       
   Sediment  57.9            1.3e+004     0          
     Persistence Time: 5.96e+003 hr

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