ChemSpider 2D Image | 4-[Dimethyl(pentyloxy)silyl]butanenitrile  | C11H23NOSi

4-[Dimethyl(pentyloxy)silyl]butanenitrile

  • Molecular FormulaC11H23NOSi
  • Average mass213.392 Da
  • Monoisotopic mass213.154892 Da
  • ChemSpider ID512211

More details:






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

4-[Diméthyl(pentyloxy)silyl]butanenitrile [French] [ACD/IUPAC Name]
4-[Dimethyl(pentyloxy)silyl]butanenitrile [ACD/IUPAC Name]
4-[Dimethyl(pentyloxy)silyl]butannitril [German] [ACD/IUPAC Name]
Butanenitrile, 4-[dimethyl(pentyloxy)silyl]- [ACD/Index Name]
1-(3-Cyanopropyl)dimethylsilyloxypentane

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 268.4±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.6±3.0 kJ/mol
Flash Point: 116.1±19.8 °C
Index of Refraction: 1.430
Molar Refractivity: 63.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 3.89
ACD/BCF (pH 5.5): 533.88
ACD/KOC (pH 5.5): 3118.20
ACD/LogD (pH 7.4): 3.89
ACD/BCF (pH 7.4): 533.88
ACD/KOC (pH 7.4): 3118.20
Polar Surface Area: 33 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 26.4±3.0 dyne/cm
Molar Volume: 245.6±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00447  (Modified Grain method)
    Subcooled liquid VP: 0.00638 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):  11.29
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  863.79 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Silanes (alkoxy)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.68E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.112E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -2.823  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.633
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0614
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9435  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7437  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4961
   Biowin6 (MITI Non-Linear Model):   0.4167
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4616
 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):  0.851 Pa (0.00638 mm Hg)
  Log Koa (Koawin est  ): 6.633
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.53E-006 
       Octanol/air (Koa) model:  1.05E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000127 
       Mackay model           :  0.000282 
       Octanol/air (Koa) model:  8.43E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.6769 E-12 cm3/molecule-sec
      Half-Life =     0.682 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.187 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000205 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2642
      Log Koc:  3.422 

 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 = 2.234 (BCF = 171.3)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  3.68E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      24.73  hours   (1.031 days)
    Half-Life from Model Lake :      392.3  hours   (16.35 days)

 Removal In Wastewater Treatment:
    Total removal:              23.55  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.76  percent
    Total to Air:                1.53  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.5             16.4         1000       
   Water     22.3            360          1000       
   Soil      74.3            720          1000       
   Sediment  1.89            3.24e+003    0          
     Persistence Time: 463 hr




                    

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