ChemSpider 2D Image | 4-(2-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}ethyl)phenol | C14H24O2Si

4-(2-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}ethyl)phenol

  • Molecular FormulaC14H24O2Si
  • Average mass252.425 Da
  • Monoisotopic mass252.154556 Da
  • ChemSpider ID9174744

More details:

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

4-(2-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}ethyl)phenol [ACD/IUPAC Name]
4-(2-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}ethyl)phenol [German] [ACD/IUPAC Name]
4-(2-{[Diméthyl(2-méthyl-2-propanyl)silyl]oxy}éthyl)phénol [French] [ACD/IUPAC Name]
Phenol, 4-[2-[[(1,1-dimethylethyl)dimethylsilyl]oxy]ethyl]- [ACD/Index Name]
4-{2-[(tert-butyldimethylsilyl)oxy]ethyl}phenol
96013-76-2 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 316.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.0±3.0 kJ/mol
Flash Point: 145.1±23.2 °C
Index of Refraction: 1.492
Molar Refractivity: 75.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 190.08
ACD/KOC (pH 5.5): 1488.89
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 189.61
ACD/KOC (pH 7.4): 1485.21
Polar Surface Area: 29 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 29.7±3.0 dyne/cm
Molar Volume: 261.9±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) =  4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.43E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000343 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):  5.453
       log Kow used: 4.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  799.18 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.22E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.526E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.92  (KowWin est)
  Log Kaw used:  -4.763  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.683
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6139
   Biowin2 (Non-Linear Model)     :   0.3072
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4107  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3013  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1216
   Biowin6 (MITI Non-Linear Model):   0.0478
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2928
 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):  0.0457 Pa (0.000343 mm Hg)
  Log Koa (Koawin est  ): 9.683
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.56E-005 
       Octanol/air (Koa) model:  0.00118 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00236 
       Mackay model           :  0.00522 
       Octanol/air (Koa) model:  0.0865 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.8210 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.477 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00379 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.364E+004
      Log Koc:  4.729 

 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 = 3.090 (BCF = 1231)
       log Kow used: 4.92 (estimated)

 Volatilization from Water:
    Henry LC:  4.22E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2206  hours   (91.91 days)
    Half-Life from Model Lake :  2.42E+004  hours   (1008 days)

 Removal In Wastewater Treatment:
    Total removal:              75.01  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.35  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       0.153           4.95         1000       
   Water     12.2            900          1000       
   Soil      64.3            1.8e+003     1000       
   Sediment  23.4            8.1e+003     0          
     Persistence Time: 1.4e+003 hr

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