n,n’-bis(3-(trimethoxysilyl)propyl)ethylenediamine C14H36N2O6Si2 structure

C14H36N2O6Si2 structure
Molecular Formula C14H36N2O6Si2
Average mass 384.616 Da
Density 1.0±0.1 g/cm3
Boiling Point 376.7±32.0 °C at 760 mmHg
Flash Point 181.6±25.1 °C
Molar Refractivity 102.0±0.3 cm3
Polarizability 40.4±0.5 10-24cm3
Surface Tension 26.9±3.0 dyne/cm
Molar Volume 386.9±3.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 376.7±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.4±3.0 kJ/mol
Flash Point: 181.6±25.1 °C
Index of Refraction: 1.440
Molar Refractivity: 102.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 0
ACD/LogP: 0.15
ACD/LogD (pH 5.5): -4.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 79 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 26.9±3.0 dyne/cm
Molar Volume: 386.9±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): 375.97 (Adapted Stein & Brown method)
 Melting Pt (deg C): 132.12 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.67E-006 (Modified Grain method)
 Subcooled liquid VP: 3.17E-005 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): 1e+006
 log Kow used: -1.73 (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 : 2.15E-014 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.351E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -1.73 (KowWin est)
 Log Kaw used: -12.056 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.326
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8721
 Biowin2 (Non-Linear Model) : 0.4420
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3981 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3794 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0322
 Biowin6 (MITI Non-Linear Model): 0.0037
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.9211
 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): 0.00423 Pa (3.17E-005 mm Hg)
 Log Koa (Koawin est ): 10.326
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00071 
 Octanol/air (Koa) model: 0.0052 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.025 
 Mackay model : 0.0537 
 Octanol/air (Koa) model: 0.294 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 179.0672 E-12 cm3/molecule-sec
 Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.717 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0394 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.902E+006
 Log Koc: 6.279 

 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: -1.73 (estimated)

 Volatilization from Water:
 Henry LC: 2.15E-014 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5.341E+010 hours (2.225E+009 days)
 Half-Life from Model Lake : 5.826E+011 hours (2.428E+010 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.75 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 3.1e-007 1.43 1000 
 Water 46.4 900 1000 
 Soil 53.5 1.8e+003 1000 
 Sediment 0.0891 8.1e+003 0 
 Persistence Time: 973 hr




 

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