2D

3D

Save

Zoom

Chloro[(dichlorosilyl)methyl]dimethylsilane

ChemSpider ID: 13585176
Molecular Formula: C₃H₉Cl₃Si₂
Average mass: 207.633606 Da
Monoisotopic mass: 205.930832 Da
Systematic name

Chloro[(dichlorosilyl)methyl]dimethylsilane
SMILES and InChIs

SMILES:

C[Si](C)(Cl)C[SiH](Cl)Cl Copied

Std. InChI:

InChI=1S/C3H9Cl3Si2/c1-8(2,6)3-7(4)5/h7H,3H2,1-2H3 Copied

Std. InChIKey:

KBZVJUSTKXSFCR-UHFFFAOYSA-N Copied
Cite this record
CSID:13585176, http://www.chemspider.com/Chemical-Structure.13585176.html (accessed 23:51, May 23, 2012) Copied

ChemSpider Searches

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	5.864	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	5.86	ACD/LogD (pH 7.4):	5.86
ACD/BCF (pH 5.5):	16862.17	ACD/BCF (pH 7.4):	16862.17
ACD/KOC (pH 5.5):	36915.75	ACD/KOC (pH 7.4):	36915.75
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	2	Polar Surface Area:	0 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	49.688 °C	Enthalpy of Vaporization:	37.894 kJ/mol
Boiling Point:	158.548 °C at 760 mmHg	Vapour Pressure:	3.3840000629425 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  131.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -56.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.36  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  55.48
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.056932 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.609E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -0.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.674
      Log Koa (experimental database):  None

 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)    :   0.1447
   Biowin6 (MITI Non-Linear Model):   0.0474
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7029
 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):  1.15E+003 Pa (8.65 mm Hg)
  Log Koa (Koawin est  ): 3.674
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.6E-009 
       Octanol/air (Koa) model:  1.16E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.4E-008 
       Mackay model           :  2.08E-007 
       Octanol/air (Koa) model:  9.27E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4293 E-12 cm3/molecule-sec
      Half-Life =     7.483 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    89.798 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.51E-007 (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 = 1.876 (BCF = 75.25)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  0.0116 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.543  hours
    Half-Life from Model Lake :      137.7  hours   (5.736 days)

 Removal In Wastewater Treatment:
    Total removal:              82.74  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     6.00  percent
    Total to Air:               76.68  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       21.2            180          1000       
   Water     28.9            900          1000       
   Soil      48.5            1.8e+003     1000       
   Sediment  1.47            8.1e+003     0          
     Persistence Time: 275 hr