ChemSpider 2D Image | (2R)-1-(Trimethylsilyl)-2-propanol | C6H16OSi

(2R)-1-(Trimethylsilyl)-2-propanol

  • Molecular FormulaC6H16OSi
  • Average mass132.276 Da
  • Monoisotopic mass132.097046 Da
  • ChemSpider ID557766
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2R)-1-(Trimethylsilyl)-2-propanol [ACD/IUPAC Name]
(2R)-1-(Trimethylsilyl)-2-propanol [German] [ACD/IUPAC Name]
(2R)-1-(Triméthylsilyl)-2-propanol [French] [ACD/IUPAC Name]
2-Propanol, 1-(trimethylsilyl)-, (2R)- [ACD/Index Name]
1-(Trimethylsilyl)propan-2-ol

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

Density: 0.8±0.1 g/cm3
Boiling Point: 162.4±13.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.7 mmHg at 25°C
Enthalpy of Vaporization: 46.5±6.0 kJ/mol
Flash Point: 53.0±13.6 °C
Index of Refraction: 1.411
Molar Refractivity: 40.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.71
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 54.81
ACD/KOC (pH 5.5): 611.38
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 54.81
ACD/KOC (pH 7.4): 611.38
Polar Surface Area: 20 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 20.8±3.0 dyne/cm
Molar Volume: 161.2±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) =  2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  138.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -47.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4147
       log Kow used: 2.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  172.32 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.100E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (KowWin est)
  Log Kaw used:  -3.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.396
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8433
   Biowin2 (Non-Linear Model)     :   0.9045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0668  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7863  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4801
   Biowin6 (MITI Non-Linear Model):   0.5296
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5107
 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):  316 Pa (2.37 mm Hg)
  Log Koa (Koawin est  ): 5.396
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.49E-009 
       Octanol/air (Koa) model:  6.11E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.43E-007 
       Mackay model           :  7.59E-007 
       Octanol/air (Koa) model:  4.89E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.3715 E-12 cm3/molecule-sec
      Half-Life =     1.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.375 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.51E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.334
      Log Koc:  0.921 

 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 = 0.965 (BCF = 9.228)
       log Kow used: 2.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      48.59  hours   (2.025 days)
    Half-Life from Model Lake :      626.6  hours   (26.11 days)

 Removal In Wastewater Treatment:
    Total removal:               3.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.31  percent
    Total to Air:                0.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.26            24.7         1000       
   Water     29.5            360          1000       
   Soil      68.1            720          1000       
   Sediment  0.126           3.24e+003    0          
     Persistence Time: 420 hr




                    

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