ChemSpider 2D Image | Tetraisothiocyanatosilane | C4N4S4Si

Tetraisothiocyanatosilane

  • Molecular FormulaC4N4S4Si
  • Average mass260.415 Da
  • Monoisotopic mass259.877502 Da
  • ChemSpider ID73105

More details:

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

229-460-2 [EINECS]
6544-02-1 [RN]
Silane, tetraisothiocyanato- [ACD/Index Name]
Silicon Tetraisothiocyanate
Tetraisothiocyanatosilan [German] [ACD/IUPAC Name]
Tetraisothiocyanatosilane [ACD/IUPAC Name]
Tétraisothiocyanatosilane [French] [ACD/IUPAC Name]
[6544-02-1] [RN]
MFCD00054206
silicon isothiocyanate
More...

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

01.02.6544 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 268.5±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.6±3.0 kJ/mol
    Flash Point: 116.2±22.6 °C
    Index of Refraction: 1.679
    Molar Refractivity: 71.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 7.57
    ACD/LogD (pH 5.5): 7.53
    ACD/BCF (pH 5.5): 312055.06
    ACD/KOC (pH 5.5): 298087.84
    ACD/LogD (pH 7.4): 7.53
    ACD/BCF (pH 7.4): 312055.06
    ACD/KOC (pH 7.4): 298087.84
    Polar Surface Area: 178 Å2
    Polarizability: 28.4±0.5 10-24cm3
    Surface Tension: 39.9±7.0 dyne/cm
    Molar Volume: 189.8±7.0 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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.12E-006  (Modified Grain method)
    Subcooled liquid VP: 4.42E-005 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):  118.9
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7883 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiocyanates
       Silamines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.991E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -5.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.636
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6236
   Biowin2 (Non-Linear Model)     :   0.3343
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6237  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4720  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0625
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  0.00589 Pa (4.42E-005 mm Hg)
  Log Koa (Koawin est  ): 7.636
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000509 
       Octanol/air (Koa) model:  1.06E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0181 
       Mackay model           :  0.0391 
       Octanol/air (Koa) model:  0.000849 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0000 E-12 cm3/molecule-sec
      Half-Life =   -------
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0286 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  55.26
      Log Koc:  1.742 

 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 = 1.320 (BCF = 20.91)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4005  hours   (166.9 days)
    Half-Life from Model Lake : 4.383E+004  hours   (1826 days)

 Removal In Wastewater Treatment:
    Total removal:               3.50  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.15            1e+005       1000       
   Water     17.5            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  0.18            8.1e+003     0          
     Persistence Time: 1.36e+003 hr

    Click to predict properties on the Chemicalize site


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