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Search term: 145251-89-4 (Found by approved synonym)
ChemSpider 2D Image | 2-(Triisopropylsilyl)-1,3-dithiane | C13H28S2Si

2-(Triisopropylsilyl)-1,3-dithiane

  • Molecular FormulaC13H28S2Si
  • Average mass276.577 Da
  • Monoisotopic mass276.140167 Da
  • ChemSpider ID3790600

More details:

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

1,3-Dithian-2-yl(triisopropyl)silan [German] [ACD/IUPAC Name]
1,3-Dithian-2-yl(triisopropyl)silane [ACD/IUPAC Name]
1,3-Dithian-2-yl(triisopropyl)silane [French] [ACD/IUPAC Name]
145251-89-4 [RN]
2-(Triisopropylsilyl)-1,3-dithiane
MFCD01863487 [MDL number]
Silane, 1,3-dithian-2-yltris(1-methylethyl)- [ACD/Index Name]
(1,3-Dithian-2-yl)triisopropylsilane
1,3-dithian-2-yl-tri(propan-2-yl)silane
1,3-Dithiane,2-[tris(1-methylethyl)silyl]-
More...

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

409413_ALDRICH [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 331.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.1±3.0 kJ/mol
Flash Point: 154.3±27.9 °C
Index of Refraction: 1.496
Molar Refractivity: 84.9±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.29
ACD/LogD (pH 5.5): 5.34
ACD/BCF (pH 5.5): 6677.04
ACD/KOC (pH 5.5): 19020.78
ACD/LogD (pH 7.4): 5.34
ACD/BCF (pH 7.4): 6677.04
ACD/KOC (pH 7.4): 19020.78
Polar Surface Area: 51 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 29.6±5.0 dyne/cm
Molar Volume: 290.6±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) =  6.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000908  (Modified Grain method)
    Subcooled liquid VP: 0.0026 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):  0.03082
       log Kow used: 6.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011838 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.06E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.072E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.72  (KowWin est)
  Log Kaw used:  -2.482  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.202
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6159
   Biowin2 (Non-Linear Model)     :   0.2852
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5880  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4487  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1886
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4595
 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):  0.347 Pa (0.0026 mm Hg)
  Log Koa (Koawin est  ): 9.202
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.65E-006 
       Octanol/air (Koa) model:  0.000391 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000312 
       Mackay model           :  0.000692 
       Octanol/air (Koa) model:  0.0303 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.9729 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.802 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000502 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.775E+004
      Log Koc:  4.577 

 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 = 4.471 (BCF = 2.961e+004)
       log Kow used: 6.72 (estimated)

 Volatilization from Water:
    Henry LC:  8.06E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      13.78  hours
    Half-Life from Model Lake :      289.7  hours   (12.07 days)

 Removal In Wastewater Treatment:
    Total removal:              93.68  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.88  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.027           1.6          1000       
   Water     2.36            900          1000       
   Soil      30.1            1.8e+003     1000       
   Sediment  67.5            8.1e+003     0          
     Persistence Time: 2.87e+003 hr

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