ChemSpider 2D Image | (2R)-2-({[Dimethyl(2-methyl-2-propanyl)silyl]oxy}methyl)-3,4-dihydro-2H-pyrrole | C11H23NOSi

(2R)-2-({[Dimethyl(2-methyl-2-propanyl)silyl]oxy}methyl)-3,4-dihydro-2H-pyrrole

  • Molecular FormulaC11H23NOSi
  • Average mass213.392 Da
  • Monoisotopic mass213.154892 Da
  • ChemSpider ID9370302
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2R)-2-({[Dimethyl(2-methyl-2-propanyl)silyl]oxy}methyl)-3,4-dihydro-2H-pyrrol [German] [ACD/IUPAC Name]
(2R)-2-({[Dimethyl(2-methyl-2-propanyl)silyl]oxy}methyl)-3,4-dihydro-2H-pyrrole [ACD/IUPAC Name]
(2R)-2-({[Diméthyl(2-méthyl-2-propanyl)silyl]oxy}méthyl)-3,4-dihydro-2H-pyrrole [French] [ACD/IUPAC Name]
2H-Pyrrole, 2-[[[(1,1-dimethylethyl)dimethylsilyl]oxy]methyl]-3,4-dihydro-, (2R)- [ACD/Index Name]
(2R)-2-{[(tert-butyldimethylsilyl)oxy]methyl}-3,4-dihydro-2H-pyrrole
768381-44-8 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 248.9±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.6±3.0 kJ/mol
Flash Point: 104.3±22.3 °C
Index of Refraction: 1.462
Molar Refractivity: 63.9±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 0.82
ACD/BCF (pH 5.5): 1.12
ACD/KOC (pH 5.5): 14.78
ACD/LogD (pH 7.4): 2.09
ACD/BCF (pH 7.4): 20.95
ACD/KOC (pH 7.4): 276.78
Polar Surface Area: 22 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 23.9±7.0 dyne/cm
Molar Volume: 232.6±7.0 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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  227.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  37.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.064  (Modified Grain method)
    Subcooled liquid VP: 0.0834 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):  2.682
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  259.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.700E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -0.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.829
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4620
   Biowin2 (Non-Linear Model)     :   0.1487
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5155  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3864  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2607
   Biowin6 (MITI Non-Linear Model):   0.0762
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0311
 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):  11.1 Pa (0.0834 mm Hg)
  Log Koa (Koawin est  ): 5.829
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.7E-007 
       Octanol/air (Koa) model:  1.66E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.74E-006 
       Mackay model           :  2.16E-005 
       Octanol/air (Koa) model:  1.32E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.4898 E-12 cm3/molecule-sec
      Half-Life =     0.649 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.784 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.57E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9735
      Log Koc:  3.988 

 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 = 3.036 (BCF = 1086)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  0.00257 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.823  hours
    Half-Life from Model Lake :      142.4  hours   (5.933 days)

 Removal In Wastewater Treatment:
    Total removal:              80.44  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    63.62  percent
    Total to Air:               16.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.906           15.6         1000       
   Water     7.67            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  12.6            8.1e+003     0          
     Persistence Time: 1.06e+003 hr




                    

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