ChemSpider 2D Image | VV2750000 | C9H19NO3Si

VV2750000

  • Molecular FormulaC9H19NO3Si
  • Average mass217.338 Da
  • Monoisotopic mass217.113419 Da
  • ChemSpider ID12934

More details:






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

(2-cyanoethyl)triethoxysilane
(β-Cyanoethyl)triethoxysilane
213-050-5 [EINECS]
3-(Triethoxysilyl)propanenitrile [ACD/IUPAC Name]
3-(Triéthoxysilyl)propanenitrile [French] [ACD/IUPAC Name]
3-(Triethoxysilyl)propannitril [German] [ACD/IUPAC Name]
3-(Triethoxysilyl)propionitrile
3-(Triethoxysilyl)propiononitrile
919-31-3 [RN]
MFCD00019851 [MDL number]
More...

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

125377_ALDRICH [DBID]
28315_FLUKA [DBID]
AI3-51457 [DBID]
BRN 1776392 [DBID]
HSDB 5768 [DBID]
NSC 77092 [DBID]
NSC77092 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 250.4±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.8±3.0 kJ/mol
Flash Point: 105.3±19.8 °C
Index of Refraction: 1.425
Molar Refractivity: 57.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.38
ACD/LogD (pH 5.5): 1.03
ACD/BCF (pH 5.5): 3.56
ACD/KOC (pH 5.5): 86.28
ACD/LogD (pH 7.4): 1.03
ACD/BCF (pH 7.4): 3.56
ACD/KOC (pH 7.4): 86.28
Polar Surface Area: 51 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 27.7±3.0 dyne/cm
Molar Volume: 225.3±3.0 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) =  0.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0547  (Modified Grain method)
    BP  (exp database):  224 deg C
    Subcooled liquid VP: 0.0998 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):  1.04e+004
       log Kow used: 0.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.504E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.31  (KowWin est)
  Log Kaw used:  -5.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.649
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9511
   Biowin2 (Non-Linear Model)     :   0.9897
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6365  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4690  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3855
   Biowin6 (MITI Non-Linear Model):   0.2126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7273
 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):  13.3 Pa (0.0998 mm Hg)
  Log Koa (Koawin est  ): 5.649
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E-007 
       Octanol/air (Koa) model:  1.09E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.14E-006 
       Mackay model           :  1.8E-005 
       Octanol/air (Koa) model:  8.75E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.8618 E-12 cm3/molecule-sec
      Half-Life =     0.567 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.805 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.31E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3065
      Log Koc:  3.486 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7708  hours   (321.2 days)
    Half-Life from Model Lake : 8.421E+004  hours   (3509 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.643           13.6         1000       
   Water     50.2            900          1000       
   Soil      49              1.8e+003     1000       
   Sediment  0.0984          8.1e+003     0          
     Persistence Time: 680 hr




                    

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