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Chloro(2-chloroethyl)silane

ChemSpider ID: 13806736
Molecular Formula: C₂H₆Cl₂Si
Average mass: 129.060501 Da
Monoisotopic mass: 127.961578 Da
Systematic name

Chloro(2-chloroethyl)silane
SMILES and InChIs

SMILES:

ClCC[SiH2]Cl Copied

Std. InChI:

InChI=1S/C2H6Cl2Si/c3-1-2-5-4/h1-2,5H2 Copied

Std. InChIKey:

NSGIGVQBVNXKFL-UHFFFAOYSA-N Copied
Cite this record
CSID:13806736, http://www.chemspider.com/Chemical-Structure.13806736.html (accessed 00:34, May 24, 2012) Copied

ChemSpider Searches

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

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:	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:	8.757 °C	Enthalpy of Vaporization:	31.71 kJ/mol
Boiling Point:	90.868 °C at 760 mmHg	Vapour Pressure:	62.4179992675781 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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  83.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -70.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  74.6  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1401
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.212 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.042E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -0.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.320
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5747
   Biowin2 (Non-Linear Model)     :   0.3370
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7408  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5609  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4281
   Biowin6 (MITI Non-Linear Model):   0.2728
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8734
 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):  9.59E+003 Pa (71.9 mm Hg)
  Log Koa (Koawin est  ): 2.320
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.13E-010 
       Octanol/air (Koa) model:  5.13E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.13E-008 
       Mackay model           :  2.5E-008 
       Octanol/air (Koa) model:  4.1E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8064 E-12 cm3/molecule-sec
      Half-Life =    13.264 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.82E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  80.77
      Log Koc:  1.907 

 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 = 0.942 (BCF = 8.743)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  0.0158 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.201  hours
    Half-Life from Model Lake :      108.4  hours   (4.515 days)

 Removal In Wastewater Treatment:
    Total removal:              86.09  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     0.81  percent
    Total to Air:               85.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       44.3            318          1000       
   Water     49.8            900          1000       
   Soil      5.66            1.8e+003     1000       
   Sediment  0.227           8.1e+003     0          
     Persistence Time: 159 hr