ChemSpider 2D Image | Chloro(3-isocyanatopropyl)dimethylsilane | C6H12ClNOSi

Chloro(3-isocyanatopropyl)dimethylsilane

  • Molecular FormulaC6H12ClNOSi
  • Average mass177.704 Da
  • Monoisotopic mass177.037674 Da
  • ChemSpider ID78422

More details:

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

17070-70-1 [RN]
241-131-5 [EINECS]
Chlor(3-isocyanatopropyl)dimethylsilan [German] [ACD/IUPAC Name]
Chloro(3-isocyanatopropyl)dimethylsilane [ACD/IUPAC Name]
Chloro(3-isocyanatopropyl)diméthylsilane [French] [ACD/IUPAC Name]
Silane, chloro(3-isocyanatopropyl)dimethyl- [ACD/Index Name]
(3-Isocyanato)propylchlorodimethylsilane
1736-40-9 [RN]
3-isocyanato propyl dimethylchlorosilane
3-Isocyanatopropyldimethyl chlorosilane
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 196.7±23.0 °C at 760 mmHg
    Vapour Pressure: 0.4±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.3±3.0 kJ/mol
    Flash Point: 72.7±22.6 °C
    Index of Refraction: 1.447
    Molar Refractivity: 47.5±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.31
    ACD/LogD (pH 5.5): 3.45
    ACD/BCF (pH 5.5): 246.43
    ACD/KOC (pH 5.5): 1792.99
    ACD/LogD (pH 7.4): 3.45
    ACD/BCF (pH 7.4): 246.43
    ACD/KOC (pH 7.4): 1792.99
    Polar Surface Area: 29 Å2
    Polarizability: 18.8±0.5 10-24cm3
    Surface Tension: 25.5±7.0 dyne/cm
    Molar Volume: 177.7±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  171.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  68.15
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7422 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.044E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -1.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.656
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6629
   Biowin2 (Non-Linear Model)     :   0.6190
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8065  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5913  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3325
   Biowin6 (MITI Non-Linear Model):   0.2180
 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):  179 Pa (1.34 mm Hg)
  Log Koa (Koawin est  ): 4.656
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68E-008 
       Octanol/air (Koa) model:  1.11E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.06E-007 
       Mackay model           :  1.34E-006 
       Octanol/air (Koa) model:  8.89E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.1248 E-12 cm3/molecule-sec
      Half-Life =     2.593 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    31.117 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.75E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1118
      Log Koc:  3.049 

 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 = 1.931 (BCF = 85.4)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  0.00142 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.91  hours
    Half-Life from Model Lake :      132.6  hours   (5.526 days)

 Removal In Wastewater Treatment:
    Total removal:              42.59  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     9.26  percent
    Total to Air:               33.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.77            62.2         1000       
   Water     17.8            360          1000       
   Soil      74.7            720          1000       
   Sediment  0.674           3.24e+003    0          
     Persistence Time: 374 hr

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