ChemSpider 2D Image | N-[3-(Trimethylsilyl)propyl]-2-propyn-1-amine | C9H19NSi

N-[3-(Trimethylsilyl)propyl]-2-propyn-1-amine

  • Molecular FormulaC9H19NSi
  • Average mass169.339 Da
  • Monoisotopic mass169.128677 Da
  • ChemSpider ID117752

More details:

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

2-Propyn-1-amine, N-(3-(trimethylsilyl)propyl)-
2-Propyn-1-amine, N-[3-(trimethylsilyl)propyl]- [ACD/Index Name]
N-[3-(Trimethylsilyl)propyl]-2-propin-1-amin [German] [ACD/IUPAC Name]
N-[3-(Trimethylsilyl)propyl]-2-propyn-1-amine [ACD/IUPAC Name]
N-[3-(Triméthylsilyl)propyl]-2-propyn-1-amine [French] [ACD/IUPAC Name]
80496-44-2 [RN]

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

Sdk 47 [DBID]
Sdk-47 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 210.2±15.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.6±3.0 kJ/mol
Flash Point: 80.9±20.4 °C
Index of Refraction: 1.438
Molar Refractivity: 53.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.04
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 31.87
ACD/KOC (pH 7.4): 256.88
Polar Surface Area: 12 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 24.4±3.0 dyne/cm
Molar Volume: 205.4±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  189.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.603  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2080
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.558 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Propargyl Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.460E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -3.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8208
   Biowin2 (Non-Linear Model)     :   0.8473
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8494  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6467  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4405
   Biowin6 (MITI Non-Linear Model):   0.2950
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8786
 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):  73.2 Pa (0.549 mm Hg)
  Log Koa (Koawin est  ): 6.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.1E-008 
       Octanol/air (Koa) model:  2.54E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.48E-006 
       Mackay model           :  3.28E-006 
       Octanol/air (Koa) model:  2.03E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.4958 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.388 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 2.38E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1164
      Log Koc:  3.066 

 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 = 1.538 (BCF = 34.5)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      41.01  hours   (1.709 days)
    Half-Life from Model Lake :      556.5  hours   (23.19 days)

 Removal In Wastewater Treatment:
    Total removal:               5.98  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.85  percent
    Total to Air:                1.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.31            2.77         1000       
   Water     24.9            360          1000       
   Soil      74.5            720          1000       
   Sediment  0.352           3.24e+003    0          
     Persistence Time: 444 hr

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