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Search term: 13688-90-9 (Found by approved synonym)
ChemSpider 2D Image | p-chloromethylphenyltrichlorosilane | C7H6Cl4Si

p-chloromethylphenyltrichlorosilane

  • Molecular FormulaC7H6Cl4Si
  • Average mass260.020 Da
  • Monoisotopic mass257.899292 Da
  • ChemSpider ID75486

More details:

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

13688-90-9 [RN]
4-(Chloromethyl)phenyltrichlorosilane
Benzene, 1-(chloromethyl)-4-(trichlorosilyl)- [ACD/Index Name]
p-(Chloromethyl)phenyltrichlorosilane
p-chloromethylphenyltrichlorosilane
Silane, trichloro(4-(chloromethyl)phenyl)-
Silane, trichloro(α-chloro-p-tolyl)-
Trichlor[4-(chlormethyl)phenyl]silan [German] [ACD/IUPAC Name]
Trichloro(4-(chloromethyl)phenyl)silane
Trichloro[4-(chloromethyl)phenyl]silane [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 270.4±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.8±3.0 kJ/mol
Flash Point: 130.8±15.2 °C
Index of Refraction: 1.545
Molar Refractivity: 59.5±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.21
ACD/LogD (pH 5.5): 5.71
ACD/BCF (pH 5.5): 12954.75
ACD/KOC (pH 5.5): 30567.88
ACD/LogD (pH 7.4): 5.71
ACD/BCF (pH 7.4): 12954.75
ACD/KOC (pH 7.4): 30567.88
Polar Surface Area: 0 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 35.1±5.0 dyne/cm
Molar Volume: 188.0±5.0 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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  267.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00608  (Modified Grain method)
    Subcooled liquid VP: 0.0108 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.6
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.896 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.778E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -2.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.681
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5124
   Biowin2 (Non-Linear Model)     :   0.0733
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4514  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3720  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0832
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4324
 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):  1.44 Pa (0.0108 mm Hg)
  Log Koa (Koawin est  ): 6.681
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E-006 
       Octanol/air (Koa) model:  1.18E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.52E-005 
       Mackay model           :  0.000167 
       Octanol/air (Koa) model:  9.42E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.3659 E-12 cm3/molecule-sec
      Half-Life =     4.521 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    54.252 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000121 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3695
      Log Koc:  3.568 

 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 = 2.692 (BCF = 491.8)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  0.000128 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.021  hours
    Half-Life from Model Lake :      233.6  hours   (9.734 days)

 Removal In Wastewater Treatment:
    Total removal:              52.67  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.32  percent
    Total to Air:                2.89  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.42            109          1000       
   Water     11.7            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  7               8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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