ChemSpider 2D Image | Trimethyl[(4-nitrophenyl)ethynyl]silane | C11H13NO2Si

Trimethyl[(4-nitrophenyl)ethynyl]silane

  • Molecular FormulaC11H13NO2Si
  • Average mass219.312 Da
  • Monoisotopic mass219.071548 Da
  • ChemSpider ID3502141

More details:

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

1-(4'-nitrophenyl)-2-trimethylsilyl acetylene
4-nitro-1-(trimethylsilylethynyl)benzene
75867-38-8 [RN]
Benzene, 1-nitro-4-[2-(trimethylsilyl)ethynyl]- [ACD/Index Name]
MFCD00555128 [MDL number]
TRIMETHYL-(4-NITRO-PHENYLETHYNYL)-SILANE
Trimethyl[(4-nitrophenyl)ethinyl]silan [German] [ACD/IUPAC Name]
Trimethyl[(4-nitrophenyl)ethynyl]silane [ACD/IUPAC Name]
Triméthyl[(4-nitrophényl)éthynyl]silane [French] [ACD/IUPAC Name]
 
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 277.6±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 49.5±3.0 kJ/mol
    Flash Point: 121.7±25.1 °C
    Index of Refraction: 1.530
    Molar Refractivity: 62.7±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.18
    ACD/LogD (pH 5.5): 4.18
    ACD/BCF (pH 5.5): 892.24
    ACD/KOC (pH 5.5): 4503.57
    ACD/LogD (pH 7.4): 4.18
    ACD/BCF (pH 7.4): 892.24
    ACD/KOC (pH 7.4): 4503.57
    Polar Surface Area: 46 Å2
    Polarizability: 24.9±0.5 10-24cm3
    Surface Tension: 36.3±5.0 dyne/cm
    Molar Volume: 203.1±5.0 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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  303.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00025  (Modified Grain method)
    Subcooled liquid VP: 0.0016 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):  5.218
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11501 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.77E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.383E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -3.498  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3381
   Biowin2 (Non-Linear Model)     :   0.0682
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5449  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4229  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0938
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0016
 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):  0.213 Pa (0.0016 mm Hg)
  Log Koa (Koawin est  ): 7.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.41E-005 
       Octanol/air (Koa) model:  8.09E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000508 
       Mackay model           :  0.00112 
       Octanol/air (Koa) model:  0.000647 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.5687 E-12 cm3/molecule-sec
      Half-Life =     0.388 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.656 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000816 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4482
      Log Koc:  3.652 

 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 = 2.395 (BCF = 248.5)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  7.77E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      113.1  hours   (4.713 days)
    Half-Life from Model Lake :       1358  hours   (56.58 days)

 Removal In Wastewater Treatment:
    Total removal:              31.23  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.61  percent
    Total to Air:                0.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.37            9.2          1000       
   Water     16.5            900          1000       
   Soil      79              1.8e+003     1000       
   Sediment  4.09            8.1e+003     0          
     Persistence Time: 1.09e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement