ChemSpider 2D Image | Trimethyl{[(2R,5S)-5-pentyltetrahydro-2-furanyl]ethynyl}silane | C14H26OSi

Trimethyl{[(2R,5S)-5-pentyltetrahydro-2-furanyl]ethynyl}silane

  • Molecular FormulaC14H26OSi
  • Average mass238.441 Da
  • Monoisotopic mass238.175293 Da
  • ChemSpider ID8665550

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

Silane, trimethyl[2-[(2R,5S)-tetrahydro-5-pentyl-2-furanyl]ethynyl]- [ACD/Index Name]
Trimethyl{[(2R,5S)-5-pentyltetrahydro-2-furanyl]ethinyl}silan [German] [ACD/IUPAC Name]
Trimethyl{[(2R,5S)-5-pentyltetrahydro-2-furanyl]ethynyl}silane [ACD/IUPAC Name]
Triméthyl{[(2R,5S)-5-pentyltétrahydro-2-furanyl]éthynyl}silane [French] [ACD/IUPAC Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 278.9±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 49.7±3.0 kJ/mol
Flash Point: 100.0±24.7 °C
Index of Refraction: 1.461
Molar Refractivity: 73.3±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 5.00
ACD/LogD (pH 5.5): 5.29
ACD/BCF (pH 5.5): 6153.36
ACD/KOC (pH 5.5): 17940.67
ACD/LogD (pH 7.4): 5.29
ACD/BCF (pH 7.4): 6153.36
ACD/KOC (pH 7.4): 17940.67
Polar Surface Area: 9 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 28.0±5.0 dyne/cm
Molar Volume: 267.3±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) =  5.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00224  (Modified Grain method)
    Subcooled liquid VP: 0.00635 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):  0.6721
       log Kow used: 5.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.062875 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.046E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.40  (KowWin est)
  Log Kaw used:  -2.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.688
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3951
   Biowin2 (Non-Linear Model)     :   0.1231
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9619  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7630  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2679
   Biowin6 (MITI Non-Linear Model):   0.0790
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1143
 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):  0.847 Pa (0.00635 mm Hg)
  Log Koa (Koawin est  ): 7.688
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.54E-006 
       Octanol/air (Koa) model:  1.2E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000128 
       Mackay model           :  0.000283 
       Octanol/air (Koa) model:  0.000956 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.5868 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.309 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): 0.000206 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2251
      Log Koc:  3.352 

 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 = 3.457 (BCF = 2862)
       log Kow used: 5.40 (estimated)

 Volatilization from Water:
    Henry LC:  0.000126 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.751  hours
    Half-Life from Model Lake :      224.9  hours   (9.373 days)

 Removal In Wastewater Treatment:
    Total removal:              87.02  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.80  percent
    Total to Air:                0.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.385           4.62         1000       
   Water     12.4            360          1000       
   Soil      54.8            720          1000       
   Sediment  32.4            3.24e+003    0          
     Persistence Time: 632 hr

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