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Search term: MF = 'C_{16}H_{31}NO_{3}Si'
ChemSpider 2D Image | 5-Hydroxy-4-(trimethylsilyl)-2,3-hexadien-2-yl diisopropylcarbamate | C16H31NO3Si

5-Hydroxy-4-(trimethylsilyl)-2,3-hexadien-2-yl diisopropylcarbamate

  • Molecular FormulaC16H31NO3Si
  • Average mass313.508 Da
  • Monoisotopic mass313.207306 Da
  • ChemSpider ID9579120

More details:

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

5-Hydroxy-4-(trimethylsilyl)-2,3-hexadien-2-yl diisopropylcarbamate [ACD/IUPAC Name]
5-Hydroxy-4-(trimethylsilyl)-2,3-hexadien-2-yl-diisopropylcarbamat [German] [ACD/IUPAC Name]
Carbamic acid, N,N-bis(1-methylethyl)-, 4-hydroxy-1-methyl-3-(trimethylsilyl)-1,2-pentadien-1-yl ester [ACD/Index Name]
Diisopropylcarbamate de 5-hydroxy-4-(triméthylsilyl)-2,3-hexadién-2-yle [French] [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 379.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 72.6±6.0 kJ/mol
Flash Point: 183.4±27.9 °C
Index of Refraction: 1.467
Molar Refractivity: 91.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 545.42
ACD/KOC (pH 5.5): 3166.32
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 545.42
ACD/KOC (pH 7.4): 3166.32
Polar Surface Area: 50 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 23.4±3.0 dyne/cm
Molar Volume: 329.6±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-006  (Modified Grain method)
    Subcooled liquid VP: 8.85E-006 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):  0.8536
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8808 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.358E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -7.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.941
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8366
   Biowin2 (Non-Linear Model)     :   0.6646
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6196  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7185  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2512
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2449
 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):  0.00118 Pa (8.85E-006 mm Hg)
  Log Koa (Koawin est  ): 11.941
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00254 
       Octanol/air (Koa) model:  0.214 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0841 
       Mackay model           :  0.169 
       Octanol/air (Koa) model:  0.945 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.1512 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.855 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.633750 E-17 cm3/molecule-sec
      Half-Life =     1.808 Days (at 7E11 mol/cm3)
      Half-Life =     43.399 Hrs
   Fraction sorbed to airborne particulates (phi): 0.127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  396.3
      Log Koc:  2.598 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.980E-010  L/mol-sec
  Kb Half-Life at pH 8: 2.446E+007  years  
  Kb Half-Life at pH 7: 2.446E+008  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.977 (BCF = 949.4)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.134E+005  hours   (2.556E+004 days)
    Half-Life from Model Lake : 6.692E+006  hours   (2.788E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00997         1.64         1000       
   Water     9.84            900          1000       
   Soil      76.3            1.8e+003     1000       
   Sediment  13.9            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

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