ChemSpider 2D Image | (1S)-1-[(4S,5R)-5-({[Dimethyl(2-methyl-2-propanyl)silyl]oxy}methyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-butanol | C16H34O4Si

(1S)-1-[(4S,5R)-5-({[Dimethyl(2-methyl-2-propanyl)silyl]oxy}methyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-butanol

  • Molecular FormulaC16H34O4Si
  • Average mass318.524 Da
  • Monoisotopic mass318.222626 Da
  • ChemSpider ID8671225
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(1S)-1-[(4S,5R)-5-({[Dimethyl(2-methyl-2-propanyl)silyl]oxy}methyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-butanol [ACD/IUPAC Name]
(1S)-1-[(4S,5R)-5-({[Dimethyl(2-methyl-2-propanyl)silyl]oxy}methyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-butanol [German] [ACD/IUPAC Name]
(1S)-1-[(4S,5R)-5-({[Diméthyl(2-méthyl-2-propanyl)silyl]oxy}méthyl)-2,2-diméthyl-1,3-dioxolan-4-yl]-1-butanol [French] [ACD/IUPAC Name]
D-ribo-Heptitol, 1,2,3-trideoxy-7-O-[(1,1-dimethylethyl)dimethylsilyl]-5,6-O-(1-methylethylidene)- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 366.7±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 71.0±6.0 kJ/mol
Flash Point: 175.6±23.7 °C
Index of Refraction: 1.442
Molar Refractivity: 89.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 953.35
ACD/KOC (pH 5.5): 4722.25
ACD/LogD (pH 7.4): 4.22
ACD/BCF (pH 7.4): 953.35
ACD/KOC (pH 7.4): 4722.25
Polar Surface Area: 48 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 26.5±3.0 dyne/cm
Molar Volume: 337.6±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) =  5.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-006  (Modified Grain method)
    Subcooled liquid VP: 9.11E-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):  0.9959
       log Kow used: 5.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1086.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.766E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.26  (KowWin est)
  Log Kaw used:  -6.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.164
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3079
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2136  (months      )
   Biowin4 (Primary Survey Model) :   3.1913  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1896
   Biowin6 (MITI Non-Linear Model):   0.0180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8597
 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):  0.00121 Pa (9.11E-006 mm Hg)
  Log Koa (Koawin est  ): 12.164
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00247 
       Octanol/air (Koa) model:  0.358 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0819 
       Mackay model           :  0.165 
       Octanol/air (Koa) model:  0.966 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.8193 E-12 cm3/molecule-sec
      Half-Life =     0.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.864 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.123 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.23
      Log Koc:  1.571 

 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 = 3.350 (BCF = 2240)
       log Kow used: 5.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.426E+005  hours   (1.428E+004 days)
    Half-Life from Model Lake : 3.738E+006  hours   (1.557E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              84.40  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.67  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       0.0105          5.73         1000       
   Water     5.28            1.44e+003    1000       
   Soil      66.6            2.88e+003    1000       
   Sediment  28.1            1.3e+004     0          
     Persistence Time: 3.66e+003 hr




                    

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