ChemSpider 2D Image | MFCD10570321 | C10H22O2Si

MFCD10570321

  • Molecular FormulaC10H22O2Si
  • Average mass202.366 Da
  • Monoisotopic mass202.138901 Da
  • ChemSpider ID8783564

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-4-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-2-buten-1-ol [German] [ACD/IUPAC Name]
(2Z)-4-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-2-buten-1-ol [ACD/IUPAC Name]
(2Z)-4-{[Diméthyl(2-méthyl-2-propanyl)silyl]oxy}-2-butén-1-ol [French] [ACD/IUPAC Name]
(2Z)-4-{[tert-butyl(dimethyl)silyl]oxy}-2-buten-1-ol
2-Buten-1-ol, 4-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-, (2Z)- [ACD/Index Name]
MFCD10570321
(2Z)-4-[(TERT-BUTYLDIMETHYLSILYL)OXY]BUT-2-EN-1-OL
(Z)-4-((tert-butyldimethylsilyl)oxy)but-2-en-1-ol
(Z)-4-((tert-butyldimethylsilyl)oxy)but-2-en-1-ol(WXC07421)
113123-37-8 [RN]
More...

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 239.0±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 55.3±6.0 kJ/mol
    Flash Point: 98.3±24.0 °C
    Index of Refraction: 1.445
    Molar Refractivity: 60.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.83
    ACD/LogD (pH 5.5): 2.70
    ACD/BCF (pH 5.5): 66.50
    ACD/KOC (pH 5.5): 702.10
    ACD/LogD (pH 7.4): 2.70
    ACD/BCF (pH 7.4): 66.50
    ACD/KOC (pH 7.4): 702.10
    Polar Surface Area: 29 Å2
    Polarizability: 23.9±0.5 10-24cm3
    Surface Tension: 25.1±3.0 dyne/cm
    Molar Volume: 226.9±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  244.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00465  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  379.5
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27813 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Silanes (alkoxy)
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.263E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -3.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.934
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6260
   Biowin2 (Non-Linear Model)     :   0.3845
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6998  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5318  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4521
   Biowin6 (MITI Non-Linear Model):   0.2890
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1417
 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):  0.595 Pa (0.00446 mm Hg)
  Log Koa (Koawin est  ): 6.934
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.04E-006 
       Octanol/air (Koa) model:  2.11E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000182 
       Mackay model           :  0.000403 
       Octanol/air (Koa) model:  0.000169 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.3074 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  73.9074 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.936 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.737 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000293 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  156.3
      Log Koc:  2.194 

 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 = 1.608 (BCF = 40.54)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      293.7  hours   (12.24 days)
    Half-Life from Model Lake :       3323  hours   (138.5 days)

 Removal In Wastewater Treatment:
    Total removal:               5.84  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.56  percent
    Total to Air:                0.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0661          1.37         1000       
   Water     19.5            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  0.445           8.1e+003     0          
     Persistence Time: 1e+003 hr

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