ChemSpider 2D Image | diisocyanatodimethylsilane | C4H6N2O2Si

diisocyanatodimethylsilane

  • Molecular FormulaC4H6N2O2Si
  • Average mass142.188 Da
  • Monoisotopic mass142.019852 Da
  • ChemSpider ID72001

More details:






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

226-990-6 [EINECS]
Diisocyanato(dimethyl)silan [German] [ACD/IUPAC Name]
Diisocyanato(dimethyl)silane [ACD/IUPAC Name]
Diisocyanato(diméthyl)silane [French] [ACD/IUPAC Name]
diisocyanatodimethylsilane
Dimethyldiisocyanatosilane
Silane, diisocyanatodimethyl- [ACD/Index Name]
5587-62-2 [RN]
57479-60-4 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 139.0±9.0 °C at 760 mmHg
Vapour Pressure: 8.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.1±3.0 kJ/mol
Flash Point: 37.9±18.7 °C
Index of Refraction: 1.456
Molar Refractivity: 37.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 118.44
ACD/KOC (pH 5.5): 1061.28
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 118.44
ACD/KOC (pH 7.4): 1061.28
Polar Surface Area: 59 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 28.3±7.0 dyne/cm
Molar Volume: 138.1±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  156.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.9  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3234
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  236.89 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.678E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -3.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.721
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6799
   Biowin2 (Non-Linear Model)     :   0.7290
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8849  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6426  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2899
   Biowin6 (MITI Non-Linear Model):   0.1765
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6769
 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):  352 Pa (2.64 mm Hg)
  Log Koa (Koawin est  ): 4.721
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.52E-009 
       Octanol/air (Koa) model:  1.29E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.08E-007 
       Mackay model           :  6.82E-007 
       Octanol/air (Koa) model:  1.03E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2992 E-12 cm3/molecule-sec
      Half-Life =    35.749 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.95E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  653
      Log Koc:  2.815 

 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 = 0.566 (BCF = 3.68)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      35.61  hours   (1.484 days)
    Half-Life from Model Lake :      488.4  hours   (20.35 days)

 Removal In Wastewater Treatment:
    Total removal:               3.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  percent
    Total to Air:                1.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.77            858          1000       
   Water     34.3            360          1000       
   Soil      56.8            720          1000       
   Sediment  0.0885          3.24e+003    0          
     Persistence Time: 400 hr




                    

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