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N,N,2-trimethyl-3-trimethoxysilyl-propan-1-amine

ChemSpider ID: 19446201
Molecular Formula: C₉H₂₃NO₃Si
Average mass: 221.369293 Da
Monoisotopic mass: 221.144714 Da
Systematic name

N,N,2-trimethyl-3-trimethoxysilyl-propan-1-amine
SMILES and InChIs

SMILES:

CO[Si](CC(C)CN(C)C)(OC)OC Copied

Std. InChI:

InChI=1S/C9H23NO3Si/c1-9(7-10(2)3)8-14(11-4,12-5)13-6/h9H,7-8H2,1-6H3 Copied

Std. InChIKey:

LTCYWHVUEHMFDV-UHFFFAOYSA-N Copied
Cite this record
CSID:19446201, http://www.chemspider.com/Chemical-Structure.19446201.html (accessed 20:56, May 24, 2012) Copied

ChemSpider Searches

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	0.855	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-2.20	ACD/LogD (pH 7.4):	-1.27
ACD/BCF (pH 5.5):	1.00	ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 5.5):	1.00	ACD/KOC (pH 7.4):	1.00
#H bond acceptors:	4	#H bond donors:	0
#Freely Rotating Bonds:	7	Polar Surface Area:	30.93 Å²
Index of Refraction:	1.425	Molar Refractivity:	61.377 cm³
Molar Volume:	239.55 cm³	Polarizability:	24.332 10^-24cm³
Surface Tension:	24.2240009307861 dyne/cm	Density:	0.924 g/cm³
Flash Point:	77.482 °C	Enthalpy of Vaporization:	44.073 kJ/mol
Boiling Point:	204.504 °C at 760 mmHg	Vapour Pressure:	0.263000011444092 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  214.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.172  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.923e+005
       log Kow used: -0.07 (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 :   1.01E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.277E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.07  (KowWin est)
  Log Kaw used:  -5.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.314
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4369
   Biowin2 (Non-Linear Model)     :   0.0865
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4552  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2403  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0193
   Biowin6 (MITI Non-Linear Model):   0.0213
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8301
 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):  21.2 Pa (0.159 mm Hg)
  Log Koa (Koawin est  ): 5.314
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E-007 
       Octanol/air (Koa) model:  5.06E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.11E-006 
       Mackay model           :  1.13E-005 
       Octanol/air (Koa) model:  4.05E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.0684 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.491 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.22E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5046
      Log Koc:  3.703 

 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: -0.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8626  hours   (359.4 days)
    Half-Life from Model Lake : 9.423E+004  hours   (3926 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       0.226           2.98         1000       
   Water     53.1            900          1000       
   Soil      46.6            1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 600 hr