ChemSpider 2D Image | 5-({[Dimethyl(2-methyl-2-propanyl)silyl]oxy}methyl)-2-heptanol | C14H32O2Si

5-({[Dimethyl(2-methyl-2-propanyl)silyl]oxy}methyl)-2-heptanol

  • Molecular FormulaC14H32O2Si
  • Average mass260.488 Da
  • Monoisotopic mass260.217163 Da
  • ChemSpider ID9554878

More details:

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

2-Heptanol, 5-[[[(1,1-dimethylethyl)dimethylsilyl]oxy]methyl]- [ACD/Index Name]
5-({[Dimethyl(2-methyl-2-propanyl)silyl]oxy}methyl)-2-heptanol [ACD/IUPAC Name]
5-({[Dimethyl(2-methyl-2-propanyl)silyl]oxy}methyl)-2-heptanol [German] [ACD/IUPAC Name]
5-({[Diméthyl(2-méthyl-2-propanyl)silyl]oxy}méthyl)-2-heptanol [French] [ACD/IUPAC Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 295.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 62.1±6.0 kJ/mol
Flash Point: 132.4±22.6 °C
Index of Refraction: 1.438
Molar Refractivity: 78.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.19
ACD/LogD (pH 5.5): 4.13
ACD/BCF (pH 5.5): 814.77
ACD/KOC (pH 5.5): 4220.08
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 814.77
ACD/KOC (pH 7.4): 4220.08
Polar Surface Area: 29 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 25.5±3.0 dyne/cm
Molar Volume: 300.0±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) =  5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  280.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000308  (Modified Grain method)
    Subcooled liquid VP: 0.000459 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):  3.389
       log Kow used: 5.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  323.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.115E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.03  (KowWin est)
  Log Kaw used:  -3.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.414
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5983
   Biowin2 (Non-Linear Model)     :   0.2149
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5714  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4479  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2651
   Biowin6 (MITI Non-Linear Model):   0.1260
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1501
 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):  0.0612 Pa (0.000459 mm Hg)
  Log Koa (Koawin est  ): 8.414
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.9E-005 
       Octanol/air (Koa) model:  6.37E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00177 
       Mackay model           :  0.00391 
       Octanol/air (Koa) model:  0.00507 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.8826 E-12 cm3/molecule-sec
      Half-Life =     0.346 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.156 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00284 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1394
      Log Koc:  3.144 

 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 = 3.173 (BCF = 1489)
       log Kow used: 5.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      95.21  hours   (3.967 days)
    Half-Life from Model Lake :       1174  hours   (48.92 days)

 Removal In Wastewater Treatment:
    Total removal:              78.67  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.89  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.261           8.31         1000       
   Water     11.2            900          1000       
   Soil      61.3            1.8e+003     1000       
   Sediment  27.3            8.1e+003     0          
     Persistence Time: 1.42e+003 hr

Click to predict properties on the Chemicalize site


Advertisement