InChI=1/C3H9Cl3Si2/c1-7(2,4)8(3,5)6/h1-3H3

Inherent Properties, Identifiers and References

ChemSpider ID:	75383
Empirical Formula:	C₃H₉Cl₃Si₂
Molecular Weight:	207.6336
Nominal Mass:	206 Da
Average Mass:	207.6336 Da
Monoisotopic Mass:	205.930835 Da

Systematic Name:

1,1,2-trichloro-1,2,2-trimethyldisilane

SMILES:

Cl[Si](Cl)(C)[Si](Cl)(C)C Copy

InChI:

InChI=1/C3H9Cl3Si2/c1-7(2,4)8(3,5)6/h1-3H3 Copy

InChIKey:

KTPJDYNQZVAFBU-UHFFFAOYAA

Std. InChI:

InChI=1S/C3H9Cl3Si2/c1-7(2,4)8(3,5)6/h1-3H3 Copy

Std. InChIKey:

KTPJDYNQZVAFBU-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	5.52	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	5.52	ACD/LogD (pH 7.4):	5.52
ACD/BCF (pH 5.5):	9300.78	ACD/BCF (pH 7.4):	9300.78
ACD/KOC (pH 5.5):	24113.27	ACD/KOC (pH 7.4):	24113.27
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	1	Polar Surface Area:	0 Å²
Index of Refraction:	1.434	Molar Refractivity:	47.92 cm³
Molar Volume:	183.6 cm³	Polarizability:	19 10^-24cm³
Surface Tension:	19.3 dyne/cm	Density:	1.13 g/cm³
Flash Point:	47.6 °C	Enthalpy of Vaporization:	37.95 kJ/mol
Boiling Point:	159.2 °C at 760 mmHg	Vapour Pressure:	3.29 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  98.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -59.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  39.5  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  49.68
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.093563 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.172E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6487
   Biowin2 (Non-Linear Model)     :   0.5151
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7403  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5482  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0957
   Biowin6 (MITI Non-Linear Model):   0.0320
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5974
 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):  5.01E+003 Pa (37.6 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.98E-010 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.16E-008 
       Mackay model           :  4.79E-008 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4488 E-12 cm3/molecule-sec
      Half-Life =    23.832 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.47E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  224.7
      Log Koc:  2.352 

 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 = 1.920 (BCF = 83.13)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  0.217 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      1.474  hours
    Half-Life from Model Lake :      136.9  hours   (5.705 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.87  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     5.70  percent
    Total to Air:               93.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       45.2            572          1000       
   Water     46.2            900          1000       
   Soil      5.92            1.8e+003     1000       
   Sediment  2.64            8.1e+003     0          
     Persistence Time: 169 hr

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