ChemSpider 2D Image | Ethoxy(3-isocyanatopropyl)dimethylsilane | C8H17NO2Si

Ethoxy(3-isocyanatopropyl)dimethylsilane

  • Molecular FormulaC8H17NO2Si
  • Average mass187.312 Da
  • Monoisotopic mass187.102859 Da
  • ChemSpider ID9754011

More details:

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

Ethoxy(3-isocyanatopropyl)dimethylsilan [German] [ACD/IUPAC Name]
Ethoxy(3-isocyanatopropyl)dimethylsilane [ACD/IUPAC Name]
Éthoxy(3-isocyanatopropyl)diméthylsilane [French] [ACD/IUPAC Name]
Silane, ethoxy(3-isocyanatopropyl)dimethyl- [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: 223.0±13.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.9±3.0 kJ/mol
Flash Point: 88.7±19.8 °C
Index of Refraction: 1.430
Molar Refractivity: 53.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 146.08
ACD/KOC (pH 5.5): 1233.16
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 146.08
ACD/KOC (pH 7.4): 1233.16
Polar Surface Area: 39 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 24.5±7.0 dyne/cm
Molar Volume: 206.4±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  202.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.314  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  81.93
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4836.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.76E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.446E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -1.711  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.981
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6584
   Biowin2 (Non-Linear Model)     :   0.5863
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7852  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5775  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3538
   Biowin6 (MITI Non-Linear Model):   0.2487
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7013
 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):  38.4 Pa (0.288 mm Hg)
  Log Koa (Koawin est  ): 4.981
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.81E-008 
       Octanol/air (Koa) model:  2.35E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.82E-006 
       Mackay model           :  6.25E-006 
       Octanol/air (Koa) model:  1.88E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.2982 E-12 cm3/molecule-sec
      Half-Life =     1.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.464 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.54E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4097
      Log Koc:  3.612 

 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 = 1.817 (BCF = 65.6)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  0.000476 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3.08  hours
    Half-Life from Model Lake :      148.4  hours   (6.182 days)

 Removal In Wastewater Treatment:
    Total removal:              24.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     7.87  percent
    Total to Air:               16.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.24            24.9         1000       
   Water     18.7            360          1000       
   Soil      77.6            720          1000       
   Sediment  0.523           3.24e+003    0          
     Persistence Time: 397 hr

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