ChemSpider 2D Image | allyltrichlorosilane | C3H5Cl3Si

allyltrichlorosilane

  • Molecular FormulaC3H5Cl3Si
  • Average mass175.516 Da
  • Monoisotopic mass173.922607 Da
  • ChemSpider ID13862317

More details:






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

107-37-9 [RN]
203-485-9 [EINECS]
allyl trichlorosilane
Allyl(trichlor)silan [German] [ACD/IUPAC Name]
Allyl(trichloro)silane [ACD/IUPAC Name]
Allyl(trichloro)silane [French] [ACD/IUPAC Name]
allyltrichlorosilane [Wiki]
Silane, trichloro-2-propen-1-yl- [ACD/Index Name]
UB3N98803N
4-04-00-04261 [Beilstein]
More...

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

107778_ALDRICH [DBID]
BRN 1743449 [DBID]
HSDB 2715 [DBID]
NSC 20940 [DBID]
NSC20940 [DBID]
UN1724 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 115.2±9.0 °C at 760 mmHg
Vapour Pressure: 22.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.9±3.0 kJ/mol
Flash Point: 31.1±0.0 °C
Index of Refraction: 1.457
Molar Refractivity: 38.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.02
ACD/LogD (pH 5.5): 4.59
ACD/BCF (pH 5.5): 1830.04
ACD/KOC (pH 5.5): 7531.23
ACD/LogD (pH 7.4): 4.59
ACD/BCF (pH 7.4): 1830.04
ACD/KOC (pH 7.4): 7531.23
Polar Surface Area: 0 Å2
Polarizability: 15.4±0.5 10-24cm3
Surface Tension: 23.5±3.0 dyne/cm
Molar Volume: 143.0±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  105.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -52.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  13.3  (Modified Grain method)
    MP  (exp database):  35 deg C
    BP  (exp database):  117.5 deg C
    VP  (exp database):  1.76E+01 mm Hg at 25 deg C
    Subcooled liquid VP: 22.1 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  211.8
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.3526 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.01E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.450E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -0.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.393
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6640
   Biowin2 (Non-Linear Model)     :   0.6263
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8113  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5945  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2580
   Biowin6 (MITI Non-Linear Model):   0.1165
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6415
 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):  2.95E+003 Pa (22.1 mm Hg)
  Log Koa (Koawin est  ): 3.393
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E-009 
       Octanol/air (Koa) model:  6.07E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.68E-008 
       Mackay model           :  8.14E-008 
       Octanol/air (Koa) model:  4.85E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.3274 E-12 cm3/molecule-sec
      Half-Life =     0.391 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.697 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 5.91E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  178.2
      Log Koc:  2.251 

 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 = 1.497 (BCF = 31.4)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  0.00701 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.463  hours
    Half-Life from Model Lake :        127  hours   (5.293 days)

 Removal In Wastewater Treatment:
    Total removal:              73.89  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     2.58  percent
    Total to Air:               71.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.76            6.66         1000       
   Water     45.5            360          1000       
   Soil      49.2            720          1000       
   Sediment  0.577           3.24e+003    0          
     Persistence Time: 138 hr




                    

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