InChI=1/C5H15OSi2/c1-7(2)6-8(3,4)5/h1-5H3

Inherent Properties, Identifiers and References

ChemSpider ID:	4885783
Empirical Formula:	C₅H₁₅OSi₂
Molecular Weight:	147.343
Nominal Mass:	147 Da
Average Mass:	147.343 Da
Monoisotopic Mass:	147.066142 Da

Systematic Name:

pentamethyldisiloxanyl

SMILES:

C[Si](C)O[Si](C)(C)C Copy

InChI:

InChI=1/C5H15OSi2/c1-7(2)6-8(3,4)5/h1-5H3 Copy

InChIKey:

XUKFPAQLGOOCNJ-UHFFFAOYAF

Std. InChI:

InChI=1S/C5H15OSi2/c1-7(2)6-8(3,4)5/h1-5H3 Copy

Std. InChIKey:

XUKFPAQLGOOCNJ-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:		# of Rule of 5 Violations:
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:		#H bond donors:
#Freely Rotating Bonds:		Polar Surface Area:	Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	kJ/mol
Boiling Point:	°C at 760 mmHg	Vapour Pressure:	mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  97.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -89.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  121  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  72 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.237
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5951 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.297E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  0.956  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.254
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6769
   Biowin2 (Non-Linear Model)     :   0.7114
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8713  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6337  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2728
   Biowin6 (MITI Non-Linear Model):   0.1598
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4382
 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):  1.57E+004 Pa (118 mm Hg)
  Log Koa (Koawin est  ): 3.254
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91E-010 
       Octanol/air (Koa) model:  4.41E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.89E-009 
       Mackay model           :  1.53E-008 
       Octanol/air (Koa) model:  3.52E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7480 E-12 cm3/molecule-sec
      Half-Life =    14.299 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.11E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  275.5
      Log Koc:  2.440 

 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 = 2.545 (BCF = 350.9)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  0.221 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.246  hours
    Half-Life from Model Lake :      115.7  hours   (4.822 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.06  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:    23.81  percent
    Total to Air:               75.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       33.9            343          1000       
   Water     32.5            360          1000       
   Soil      27.1            720          1000       
   Sediment  6.54            3.24e+003    0          
     Persistence Time: 189 hr

SimBioSys LASSO