ChemSpider 2D Image | N-(TRIMETHOXYSILYLPROPYL)IMIDAZOLE | C9H18N2O3Si

N-(TRIMETHOXYSILYLPROPYL)IMIDAZOLE

  • Molecular FormulaC9H18N2O3Si
  • Average mass230.336 Da
  • Monoisotopic mass230.108673 Da
  • ChemSpider ID104490

More details:

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

1-(3-(trimethoxysilyl)propyl)-1h-imidazole
1-[3-(Trimethoxysilyl)propyl]-1H-imidazol [German] [ACD/IUPAC Name]
1-[3-(Trimethoxysilyl)propyl]-1H-imidazole [ACD/IUPAC Name]
1-[3-(Triméthoxysilyl)propyl]-1H-imidazole [French] [ACD/IUPAC Name]
1H-Imidazole, 1-(3-(trimethoxysilyl)propyl)-
1H-Imidazole, 1-[3-(trimethoxysilyl)propyl]- [ACD/Index Name]
274-937-0 [EINECS]
70851-51-3 [RN]
N-(3-trimethoxysilylpropyl)imidazole
N-(TRIMETHOXYSILYLPROPYL)IMIDAZOLE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 290.4±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 50.9±3.0 kJ/mol
    Flash Point: 129.4±22.6 °C
    Index of Refraction: 1.467
    Molar Refractivity: 61.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 0.23
    ACD/LogD (pH 5.5): -1.12
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.17
    ACD/LogD (pH 7.4): 0.25
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 27.43
    Polar Surface Area: 46 Å2
    Polarizability: 24.3±0.5 10-24cm3
    Surface Tension: 28.5±7.0 dyne/cm
    Molar Volume: 220.6±7.0 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) =  0.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.68E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000437 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):  2.569e+004
       log Kow used: 0.08 (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:
       Silanes (alkoxy)
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.024E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.08  (KowWin est)
  Log Kaw used:  -5.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6379
   Biowin2 (Non-Linear Model)     :   0.4348
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6901  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5154  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2010
   Biowin6 (MITI Non-Linear Model):   0.0819
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3890
 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):  0.0583 Pa (0.000437 mm Hg)
  Log Koa (Koawin est  ): 5.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.15E-005 
       Octanol/air (Koa) model:  4.35E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00186 
       Mackay model           :  0.0041 
       Octanol/air (Koa) model:  3.48E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.3144 E-12 cm3/molecule-sec
      Half-Life =     0.253 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.033 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00298 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3303
      Log Koc:  3.519 

 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: 0.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5354  hours   (223.1 days)
    Half-Life from Model Lake : 5.854E+004  hours   (2439 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       0.434           6.07         1000       
   Water     52.7            900          1000       
   Soil      46.7            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 605 hr

    Click to predict properties on the Chemicalize site


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