ChemSpider 2D Image | (3-Aminopropyl)triethoxysilane | C9H23NO3Si

(3-Aminopropyl)triethoxysilane

  • Molecular FormulaC9H23NO3Si
  • Average mass221.369 Da
  • Monoisotopic mass221.144714 Da
  • ChemSpider ID12933

More details:

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

(3-Aminopropyl)triethoxysilane [Wiki]
(γ-Aminopropyl)triethoxysilane
1-Propanamine, 3- (triethoxysilyl)-
1-Propanamine, 3-(triethoxysilyl)- [ACD/Index Name]
213-048-4 [EINECS]
3-(Triethoxysilyl)-1-propanamin [German] [ACD/IUPAC Name]
3-(Triethoxysilyl)-1-propanamine [ACD/IUPAC Name]
3-(Triéthoxysilyl)-1-propanamine [French] [ACD/IUPAC Name]
3-(triethoxysilyl)propan-1-amine
3-(Triethoxysilyl)propylamine
More...

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

TX2100000 [DBID]
09324_FLUKA [DBID]
440140_ALDRICH [DBID]
A 1100 [DBID]
A 1112 [DBID]
A3648_SIAL [DBID]
BB_SC-2568 [DBID]
BRN 1754988 [DBID]
C 50752 [DBID]
HSDB 5767 [DBID]
More...

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

Density: 0.9±0.1 g/cm3
Boiling Point: 222.1±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: 104.4±0.0 °C
Index of Refraction: 1.433
Molar Refractivity: 61.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.37
ACD/LogD (pH 5.5): -2.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 54 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 27.1±3.0 dyne/cm
Molar Volume: 235.6±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):  256.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0734  (Modified Grain method)
    BP  (exp database):  217 deg C
    Subcooled liquid VP: 0.142 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):  1.863e+005
       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:
       Aliphatic Amines
       Silanes (alkoxy)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.68E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.148E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.31  (KowWin est)
  Log Kaw used:  -5.823  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.133
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7960
   Biowin2 (Non-Linear Model)     :   0.7261
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7344  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5716  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3846
   Biowin6 (MITI Non-Linear Model):   0.1803
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9306
 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):  18.9 Pa (0.142 mm Hg)
  Log Koa (Koawin est  ): 6.133
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58E-007 
       Octanol/air (Koa) model:  3.33E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.72E-006 
       Mackay model           :  1.27E-005 
       Octanol/air (Koa) model:  2.67E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.8810 E-12 cm3/molecule-sec
      Half-Life =     0.202 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.427 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.2E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.215E+004
      Log Koc:  4.084 

 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:  3.68E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.367E+004  hours   (986.4 days)
    Half-Life from Model Lake : 2.584E+005  hours   (1.077E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.228           4.86         1000       
   Water     49.7            900          1000       
   Soil      50              1.8e+003     1000       
   Sediment  0.0973          8.1e+003     0          
     Persistence Time: 704 hr

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