ChemSpider 2D Image | TZ7760000 | C9H22O3SSi

TZ7760000

  • Molecular FormulaC9H22O3SSi
  • Average mass238.420 Da
  • Monoisotopic mass238.105896 Da
  • ChemSpider ID76371

More details:

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

(3-Mercaptopropyl)triethoxysilane
14814-09-6 [RN]
1-Propanethiol, 3-(triethoxysilyl)- [ACD/Index Name]
238-883-1 [EINECS]
3-(Triethoxysilyl)-1-propanethiol [ACD/IUPAC Name]
3-(Triéthoxysilyl)-1-propanethiol [French] [ACD/IUPAC Name]
3-(Triethoxysilyl)-1-propanthiol [German] [ACD/IUPAC Name]
3-(triethoxysilyl)propane-1-thiol
3-(triethoxysilyl)propanethiol
3-Mercaptopropyltriethoxysilane
More...

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

Z069RX894N [DBID]
63797_FLUKA [DBID]
BRN 2039575 [DBID]
KH 590 [DBID]
UNII:Z069RX894N [DBID]
UNII-Z069RX894N [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 242.2±13.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.0±3.0 kJ/mol
Flash Point: 100.3±19.8 °C
Index of Refraction: 1.446
Molar Refractivity: 65.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 22.98
ACD/KOC (pH 5.5): 328.19
ACD/LogD (pH 7.4): 2.09
ACD/BCF (pH 7.4): 22.96
ACD/KOC (pH 7.4): 327.86
Polar Surface Area: 66 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 26.9±3.0 dyne/cm
Molar Volume: 246.0±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00748  (Modified Grain method)
    Subcooled liquid VP: 0.00949 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):  916.8
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75375 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.560E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -3.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6340
   Biowin2 (Non-Linear Model)     :   0.4069
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6723  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5038  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3006
   Biowin6 (MITI Non-Linear Model):   0.1516
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7533
 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):  1.27 Pa (0.00949 mm Hg)
  Log Koa (Koawin est  ): 5.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.37E-006 
       Octanol/air (Koa) model:  2.54E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.56E-005 
       Mackay model           :  0.00019 
       Octanol/air (Koa) model:  2.03E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.6577 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.048 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000138 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.617E+004
      Log Koc:  4.209 

 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 = 0.630 (BCF = 4.268)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      72.76  hours   (3.032 days)
    Half-Life from Model Lake :      923.2  hours   (38.47 days)

 Removal In Wastewater Treatment:
    Total removal:               2.75  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  percent
    Total to Air:                0.70  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.35            4.1          1000       
   Water     36.8            900          1000       
   Soil      62.7            1.8e+003     1000       
   Sediment  0.109           8.1e+003     0          
     Persistence Time: 658 hr

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