ChemSpider 2D Image | trimethylsilylisocyanate | C4H9NOSi

trimethylsilylisocyanate

  • Molecular FormulaC4H9NOSi
  • Average mass115.206 Da
  • Monoisotopic mass115.045341 Da
  • ChemSpider ID63862

More details:






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

Isocyanato(trimethyl)silan [German] [ACD/IUPAC Name]
Isocyanato(trimethyl)silane [ACD/IUPAC Name]
Isocyanato(triméthyl)silane [French] [ACD/IUPAC Name]
Isocyanatotrimethylsilane
Silane, isocyanatotrimethyl- [ACD/Index Name]
Trimethylsilyl isocyanate
trimethylsilylisocyanate
[1118-02-1]
1118-02-1 [RN]
214-256-8 [EINECS]
More...

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

252646_ALDRICH [DBID]
92760_FLUKA [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 91.0±0.0 °C at 760 mmHg
Vapour Pressure: 62.1±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.7±3.0 kJ/mol
Flash Point: 5.7±22.6 °C
Index of Refraction: 1.410
Molar Refractivity: 33.5±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 37.76
ACD/KOC (pH 5.5): 468.20
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 37.76
ACD/KOC (pH 7.4): 468.20
Polar Surface Area: 29 Å2
Polarizability: 13.3±0.5 10-24cm3
Surface Tension: 20.0±7.0 dyne/cm
Molar Volume: 135.0±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  91.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -47.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  53.6  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1432
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91.598 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.674E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -1.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.242
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6927
   Biowin2 (Non-Linear Model)     :   0.7978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9446  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6815  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3706
   Biowin6 (MITI Non-Linear Model):   0.3226
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5974
 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):  6.84E+003 Pa (51.3 mm Hg)
  Log Koa (Koawin est  ): 3.242
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.39E-010 
       Octanol/air (Koa) model:  4.29E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.58E-008 
       Mackay model           :  3.51E-008 
       Octanol/air (Koa) model:  3.43E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4488 E-12 cm3/molecule-sec
      Half-Life =    23.832 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.55E-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 = 0.980 (BCF = 9.541)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  0.00212 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.392  hours
    Half-Life from Model Lake :      105.2  hours   (4.383 days)

 Removal In Wastewater Treatment:
    Total removal:              47.07  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.55  percent
    Total to Air:               45.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       35.1            572          1000       
   Water     35              360          1000       
   Soil      29.7            720          1000       
   Sediment  0.153           3.24e+003    0          
     Persistence Time: 191 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form