ChemSpider 2D Image | (2E,6E,10E)-12-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-3,7,11-trimethyl-2,6,10-dodecatrien-1-ol | C21H40O2Si

(2E,6E,10E)-12-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-3,7,11-trimethyl-2,6,10-dodecatrien-1-ol

  • Molecular FormulaC21H40O2Si
  • Average mass352.627 Da
  • Monoisotopic mass352.279755 Da
  • ChemSpider ID4533662

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,6E,10E)-12-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-3,7,11-trimethyl-2,6,10-dodecatrien-1-ol [ACD/IUPAC Name]
(2E,6E,10E)-12-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-3,7,11-trimethyl-2,6,10-dodecatrien-1-ol [German] [ACD/IUPAC Name]
(2E,6E,10E)-12-{[Diméthyl(2-méthyl-2-propanyl)silyl]oxy}-3,7,11-triméthyl-2,6,10-dodécatrién-1-ol [French] [ACD/IUPAC Name]
2,6,10-Dodecatrien-1-ol, 12-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-3,7,11-trimethyl-, (2E,6E,10E)- [ACD/Index Name]

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

NSC619966 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 414.3±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 77.1±6.0 kJ/mol
Flash Point: 204.3±25.4 °C
Index of Refraction: 1.474
Molar Refractivity: 111.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 7.15
ACD/LogD (pH 5.5): 6.55
ACD/BCF (pH 5.5): 55623.69
ACD/KOC (pH 5.5): 86743.84
ACD/LogD (pH 7.4): 6.55
ACD/BCF (pH 7.4): 55623.69
ACD/KOC (pH 7.4): 86743.84
Polar Surface Area: 29 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 28.0±3.0 dyne/cm
Molar Volume: 395.1±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) =  8.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.07E-008  (Modified Grain method)
    Subcooled liquid VP: 3.42E-007 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):  0.002169
       log Kow used: 8.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3036 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 :   8.18E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.299E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.14  (KowWin est)
  Log Kaw used:  -2.476  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.616
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5545
   Biowin2 (Non-Linear Model)     :   0.0689
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3677  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3150  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2102
   Biowin6 (MITI Non-Linear Model):   0.0313
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0666
 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):  4.56E-005 Pa (3.42E-007 mm Hg)
  Log Koa (Koawin est  ): 10.616
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0658 
       Octanol/air (Koa) model:  0.0101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.704 
       Mackay model           :  0.84 
       Octanol/air (Koa) model:  0.448 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 275.6107 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.942 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   129.000000 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     12.793 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.772 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.889E+004
      Log Koc:  4.949 

 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 = 3.251 (BCF = 1782)
       log Kow used: 8.14 (estimated)

 Volatilization from Water:
    Henry LC:  8.18E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      15.36  hours
    Half-Life from Model Lake :        325  hours   (13.54 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.00268         0.174        1000       
   Water     1.92            900          1000       
   Soil      28.1            1.8e+003     1000       
   Sediment  69.9            8.1e+003     0          
     Persistence Time: 3.09e+003 hr

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