ChemSpider 2D Image | VV4325500 | C18H16OSi

VV4325500

  • Molecular FormulaC18H16OSi
  • Average mass276.405 Da
  • Monoisotopic mass276.097046 Da
  • ChemSpider ID63119

More details:

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

(Hydroxytriphenyl)silane
212-339-3 [EINECS]
791-31-1 [RN]
985007 [Beilstein]
Hydroxytriphenylsilane
MFCD00002102 [MDL number]
Silanol, 1,1,1-triphenyl- [ACD/Index Name]
Triphenylsilanol [ACD/IUPAC Name]
Triphenylsilanol [German] [ACD/IUPAC Name]
Triphénylsilanol [French] [ACD/IUPAC Name]
More...

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

AZC8O4TTX4 [DBID]
143723_ALDRICH [DBID]
56556_FLUKA [DBID]
AI3-51277 [DBID]
BRN 0985007 [DBID]
C14549 [DBID]
CHEBI:35035 [DBID]
NSC 12564 [DBID]
NSC12564 [DBID]
NSC179702 [DBID]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 388.6±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 67.3±3.0 kJ/mol
Flash Point: 188.8±20.4 °C
Index of Refraction: 1.629
Molar Refractivity: 86.5±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.30
ACD/LogD (pH 5.5): 5.46
ACD/BCF (pH 5.5): 8366.87
ACD/KOC (pH 5.5): 22354.29
ACD/LogD (pH 7.4): 5.46
ACD/BCF (pH 7.4): 8366.86
ACD/KOC (pH 7.4): 22354.27
Polar Surface Area: 20 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 44.4±5.0 dyne/cm
Molar Volume: 243.5±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.62E-009  (Modified Grain method)
    MP  (exp database):  154.8 deg C
    Subcooled liquid VP: 1.19E-007 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):  4.391
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.261 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.655E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -6.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.107
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0002
   Biowin2 (Non-Linear Model)     :   0.9888
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6544  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4636  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0131
   Biowin6 (MITI Non-Linear Model):   0.0253
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0592
 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):  1.59E-005 Pa (1.19E-007 mm Hg)
  Log Koa (Koawin est  ): 11.107
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.189 
       Octanol/air (Koa) model:  0.0314 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.872 
       Mackay model           :  0.938 
       Octanol/air (Koa) model:  0.715 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.2995 E-12 cm3/molecule-sec
      Half-Life =     1.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.802 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.905 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.958E+005
      Log Koc:  5.843 

 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 = 2.990 (BCF = 977.6)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.249E+004  hours   (3437 days)
    Half-Life from Model Lake : 9.001E+005  hours   (3.75E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              69.95  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.33  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.242           27.6         1000       
   Water     10.5            900          1000       
   Soil      74.1            1.8e+003     1000       
   Sediment  15.1            8.1e+003     0          
     Persistence Time: 1.75e+003 hr

Click to predict properties on the Chemicalize site


Advertisement