ChemSpider 2D Image | [2-(Isocyanatomethoxy)ethyl](trimethyl)silane | C7H15NO2Si

[2-(Isocyanatomethoxy)ethyl](trimethyl)silane

  • Molecular FormulaC7H15NO2Si
  • Average mass173.285 Da
  • Monoisotopic mass173.087204 Da
  • ChemSpider ID8662840

More details:

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

[2-(Isocyanatomethoxy)ethyl](trimethyl)silan [German] [ACD/IUPAC Name]
[2-(Isocyanatomethoxy)ethyl](trimethyl)silane [ACD/IUPAC Name]
[2-(Isocyanatométhoxy)éthyl](triméthyl)silane [French] [ACD/IUPAC Name]
Silane, [2-(isocyanatomethoxy)ethyl]trimethyl- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 174.5±20.0 °C at 760 mmHg
Vapour Pressure: 1.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.1±3.0 kJ/mol
Flash Point: 59.4±21.8 °C
Index of Refraction: 1.425
Molar Refractivity: 48.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.75
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 93.77
ACD/KOC (pH 5.5): 897.89
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 93.77
ACD/KOC (pH 7.4): 897.89
Polar Surface Area: 39 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 23.9±7.0 dyne/cm
Molar Volume: 190.2±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  182.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.853  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  531.3
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63.491 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.62E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.661E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -1.453  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.853
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3177
   Biowin2 (Non-Linear Model)     :   0.0531
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8076  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5880  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3476
   Biowin6 (MITI Non-Linear Model):   0.2249
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4181
 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):  103 Pa (0.776 mm Hg)
  Log Koa (Koawin est  ): 3.853
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.9E-008 
       Octanol/air (Koa) model:  1.75E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.05E-006 
       Mackay model           :  2.32E-006 
       Octanol/air (Koa) model:  1.4E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.7499 E-12 cm3/molecule-sec
      Half-Life =     0.639 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.663 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.68E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  112.2
      Log Koc:  2.050 

 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 = 1.146 (BCF = 14.01)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  0.000862 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.237  hours
    Half-Life from Model Lake :      134.8  hours   (5.616 days)

 Removal In Wastewater Treatment:
    Total removal:              28.63  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     2.23  percent
    Total to Air:               26.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.23            15.3         1000       
   Water     31.5            360          1000       
   Soil      63.1            720          1000       
   Sediment  0.188           3.24e+003    0          
     Persistence Time: 226 hr

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