ChemSpider 2D Image | (1S,4R)-4-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-1-methyl-2-cyclopenten-1-ol | C12H24O2Si

(1S,4R)-4-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-1-methyl-2-cyclopenten-1-ol

  • Molecular FormulaC12H24O2Si
  • Average mass228.403 Da
  • Monoisotopic mass228.154556 Da
  • ChemSpider ID9520155

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1S,4R)-4-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-1-methyl-2-cyclopenten-1-ol [ACD/IUPAC Name]
(1S,4R)-4-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-1-methyl-2-cyclopenten-1-ol [German] [ACD/IUPAC Name]
(1S,4R)-4-{[Diméthyl(2-méthyl-2-propanyl)silyl]oxy}-1-méthyl-2-cyclopentén-1-ol [French] [ACD/IUPAC Name]
2-Cyclopenten-1-ol, 4-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-1-methyl-, (1S,4R)- [ACD/Index Name]
2-CYCLOPENTEN-1-OL, 4-[[(1,1-DIMETHYLETHYL)DIMETHYLSILYL]OXY]-1-METHYL-,(1S,4R)-

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

Density: 0.9±0.1 g/cm3
Boiling Point: 255.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 57.2±6.0 kJ/mol
Flash Point: 108.0±27.3 °C
Index of Refraction: 1.469
Molar Refractivity: 67.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 127.58
ACD/KOC (pH 5.5): 1119.25
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 127.58
ACD/KOC (pH 7.4): 1119.25
Polar Surface Area: 29 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 27.8±5.0 dyne/cm
Molar Volume: 242.3±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  254.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00146  (Modified Grain method)
    Subcooled liquid VP: 0.00241 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):  71.95
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6499.5 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 :   2.21E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.099E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -4.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.724
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2709
   Biowin2 (Non-Linear Model)     :   0.0246
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2702  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2113  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2149
   Biowin6 (MITI Non-Linear Model):   0.0479
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5374
 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):  0.321 Pa (0.00241 mm Hg)
  Log Koa (Koawin est  ): 7.724
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.34E-006 
       Octanol/air (Koa) model:  1.3E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000337 
       Mackay model           :  0.000746 
       Octanol/air (Koa) model:  0.00104 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.9675 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.834 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000542 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  379.5
      Log Koc:  2.579 

 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 = 2.136 (BCF = 136.6)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      401.9  hours   (16.75 days)
    Half-Life from Model Lake :       4511  hours   (188 days)

 Removal In Wastewater Treatment:
    Total removal:              17.91  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.58  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.139           3.19         1000       
   Water     17.6            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  1.96            8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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