ChemSpider 2D Image | 3-cyanopropyldimethylchlorosilane | C6H12ClNSi

3-cyanopropyldimethylchlorosilane

  • Molecular FormulaC6H12ClNSi
  • Average mass161.705 Da
  • Monoisotopic mass161.042755 Da
  • ChemSpider ID78911

More details:

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

(3-Cyanopropyl)dimethylchlorosilane
18156-15-5 [RN]
242-039-8 [EINECS]
3-cyanopropyldimethylchlorosilane
4-(Chlorodimethylsilyl)butanenitrile
4-(chlorodimethylsilyl)butyronitrile
4-[Chlor(dimethyl)silyl]butannitril [German] [ACD/IUPAC Name]
4-[Chloro(dimethyl)silyl]butanenitrile [ACD/IUPAC Name]
4-[Chloro(diméthyl)silyl]butanenitrile [French] [ACD/IUPAC Name]
Butanenitrile, 4-(chlorodimethylsilyl)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

28555_FLUKA [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: 214.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.1±3.0 kJ/mol
Flash Point: 108.3±0.0 °C
Index of Refraction: 1.429
Molar Refractivity: 43.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.04
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 241.38
ACD/KOC (pH 5.5): 1766.65
ACD/LogD (pH 7.4): 3.44
ACD/BCF (pH 7.4): 241.38
ACD/KOC (pH 7.4): 1766.65
Polar Surface Area: 24 Å2
Polarizability: 17.2±0.5 10-24cm3
Surface Tension: 25.2±3.0 dyne/cm
Molar Volume: 168.1±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  195.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -6.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.45  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  275.2
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.802 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.67E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.479E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -2.719  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.209
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9776
   Biowin2 (Non-Linear Model)     :   0.9953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7594  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5492  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4518
   Biowin6 (MITI Non-Linear Model):   0.3586
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7549
 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):  54.8 Pa (0.411 mm Hg)
  Log Koa (Koawin est  ): 5.209
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.47E-008 
       Octanol/air (Koa) model:  3.97E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.98E-006 
       Mackay model           :  4.38E-006 
       Octanol/air (Koa) model:  3.18E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9190 E-12 cm3/molecule-sec
      Half-Life =     5.574 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    66.883 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.18E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  114.9
      Log Koc:  2.060 

 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 = 1.214 (BCF = 16.37)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  4.67E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      17.24  hours
    Half-Life from Model Lake :      294.7  hours   (12.28 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.92  percent
    Total to Air:                2.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.81            134          1000       
   Water     25.1            360          1000       
   Soil      68.9            720          1000       
   Sediment  0.172           3.24e+003    0          
     Persistence Time: 439 hr

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