ChemSpider 2D Image | 2-Methyl-2-propanyl hydroxy[5-methyl-1-(trimethylsilyl)-1-hexyn-3-yl]carbamate | C15H29NO3Si

2-Methyl-2-propanyl hydroxy[5-methyl-1-(trimethylsilyl)-1-hexyn-3-yl]carbamate

  • Molecular FormulaC15H29NO3Si
  • Average mass299.481 Da
  • Monoisotopic mass299.191681 Da
  • ChemSpider ID9747760

More details:

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

2-Methyl-2-propanyl hydroxy[5-methyl-1-(trimethylsilyl)-1-hexyn-3-yl]carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-hydroxy[5-methyl-1-(trimethylsilyl)-1-hexin-3-yl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-hydroxy-N-[3-methyl-1-[2-(trimethylsilyl)ethynyl]butyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
Hydroxy[5-méthyl-1-(triméthylsilyl)-1-hexyn-3-yl]carbamate de 2-méthyl-2-propanyle [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: 340.4±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 67.6±6.0 kJ/mol
Flash Point: 159.7±28.4 °C
Index of Refraction: 1.472
Molar Refractivity: 85.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.17
ACD/LogD (pH 5.5): 4.72
ACD/BCF (pH 5.5): 2285.79
ACD/KOC (pH 5.5): 8829.46
ACD/LogD (pH 7.4): 4.71
ACD/BCF (pH 7.4): 2202.06
ACD/KOC (pH 7.4): 8506.03
Polar Surface Area: 50 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 31.9±3.0 dyne/cm
Molar Volume: 304.2±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) =  5.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.2E-008  (Modified Grain method)
    Subcooled liquid VP: 4.66E-007 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):  0.5371
       log Kow used: 5.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18272 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.59E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.348E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.11  (KowWin est)
  Log Kaw used:  -7.727  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.837
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4210
   Biowin2 (Non-Linear Model)     :   0.0489
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3252  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2622  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1599
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4404
 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):  6.21E-005 Pa (4.66E-007 mm Hg)
  Log Koa (Koawin est  ): 12.837
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0483 
       Octanol/air (Koa) model:  1.69 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.636 
       Mackay model           :  0.794 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.6810 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.436 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): 0.715 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.452E+004
      Log Koc:  4.162 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.718E-019  L/mol-sec
  Kb Half-Life at pH 8: 1.278E+017  years  
  Kb Half-Life at pH 7: 1.278E+018  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.233 (BCF = 1710)
       log Kow used: 5.11 (estimated)

 Volatilization from Water:
    Henry LC:  4.59E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.207E+006  hours   (9.198E+004 days)
    Half-Life from Model Lake : 2.408E+007  hours   (1.003E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              80.90  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.20  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       0.00763         4.87         1000       
   Water     7.75            900          1000       
   Soil      69.8            1.8e+003     1000       
   Sediment  22.4            8.1e+003     0          
     Persistence Time: 2.27e+003 hr

Click to predict properties on the Chemicalize site


Advertisement