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Search term: MF = 'C_{16}H_{31}NO_{3}Si'

ChemSpider 2D Image | (1R,4S)-4-[(3-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}propyl)amino]-2-cyclopenten-1-yl acetate | C16H31NO3Si

(1R,4S)-4-[(3-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}propyl)amino]-2-cyclopenten-1-yl acetate

  • Molecular FormulaC16H31NO3Si
  • Average mass313.508 Da
  • Monoisotopic mass313.207306 Da
  • ChemSpider ID9522470
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(1R,4S)-4-[(3-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}propyl)amino]-2-cyclopenten-1-yl acetate [ACD/IUPAC Name]
(1R,4S)-4-[(3-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}propyl)amino]-2-cyclopenten-1-yl-acetat [German] [ACD/IUPAC Name]
2-Cyclopenten-1-ol, 4-[[3-[[(1,1-dimethylethyl)dimethylsilyl]oxy]propyl]amino]-, acetate (ester), (1R,4S)- [ACD/Index Name]
Acétate de (1R,4S)-4-[(3-{[diméthyl(2-méthyl-2-propanyl)silyl]oxy}propyl)amino]-2-cyclopentén-1-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: 356.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.2±3.0 kJ/mol
Flash Point: 169.6±27.9 °C
Index of Refraction: 1.472
Molar Refractivity: 90.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 0.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.28
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 3.35
ACD/KOC (pH 7.4): 28.96
Polar Surface Area: 48 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 30.6±5.0 dyne/cm
Molar Volume: 321.0±5.0 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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.72E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000252 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):  26.38
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3150.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.32E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.381E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -5.753  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.963
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7424
   Biowin2 (Non-Linear Model)     :   0.8832
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4589  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5142  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4318
   Biowin6 (MITI Non-Linear Model):   0.0741
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2634
 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):  0.0336 Pa (0.000252 mm Hg)
  Log Koa (Koawin est  ): 9.963
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.93E-005 
       Octanol/air (Koa) model:  0.00225 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00321 
       Mackay model           :  0.00709 
       Octanol/air (Koa) model:  0.153 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.5064 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.805 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00515 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.511E+004
      Log Koc:  4.179 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.069E-002  L/mol-sec
  Kb Half-Life at pH 8:     261.386  days   
  Kb Half-Life at pH 7:       7.156  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.543 (BCF = 349)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  4.32E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.4E+004  hours   (1000 days)
    Half-Life from Model Lake :  2.62E+005  hours   (1.091E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       0.0285          0.742        1000       
   Water     16              900          1000       
   Soil      77.9            1.8e+003     1000       
   Sediment  6.15            8.1e+003     0          
     Persistence Time: 1.17e+003 hr




                    

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