Found 33 results

Search term: MF = 'C_{17}H_{33}NO_{5}Si'
ChemSpider 2D Image | (1xi)-1-(3-Amino-3-oxopropyl)-1,4-anhydro-5-O-[dimethyl(2-methyl-2-propanyl)silyl]-2,3-O-isopropylidene-D-ribitol | C17H33NO5Si

(1ξ)-1-(3-Amino-3-oxopropyl)-1,4-anhydro-5-O-[dimethyl(2-methyl-2-propanyl)silyl]-2,3-O-isopropylidene-D-ribitol

  • Molecular FormulaC17H33NO5Si
  • Average mass359.533 Da
  • Monoisotopic mass359.212799 Da
  • ChemSpider ID9385647

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(1ξ)-1-(3-Amino-3-oxopropyl)-1,4-anhydro-5-O-[dimethyl(2-methyl-2-propanyl)silyl]-2,3-O-isopropyliden-D-ribitol [German] [ACD/IUPAC Name]
(1ξ)-1-(3-Amino-3-oxopropyl)-1,4-anhydro-5-O-[dimethyl(2-methyl-2-propanyl)silyl]-2,3-O-isopropylidene-D-ribitol [ACD/IUPAC Name]
(1ξ)-1-(3-Amino-3-oxopropyl)-1,4-anhydro-5-O-[diméthyl(2-méthyl-2-propanyl)silyl]-2,3-O-isopropylidène-D-ribitol [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: 466.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 235.7±25.9 °C
Index of Refraction: 1.457
Molar Refractivity: 95.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 60.23
ACD/KOC (pH 5.5): 654.01
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 60.23
ACD/KOC (pH 7.4): 654.01
Polar Surface Area: 80 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 32.7±3.0 dyne/cm
Molar Volume: 351.6±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.9E-008  (Modified Grain method)
    Subcooled liquid VP: 1.24E-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):  88.03
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18955 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.19E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.558E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -12.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.697
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6234
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9002  (months      )
   Biowin4 (Primary Survey Model) :   3.1983  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1097
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4932
 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):  0.000165 Pa (1.24E-006 mm Hg)
  Log Koa (Koawin est  ): 14.697
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0181 
       Octanol/air (Koa) model:  122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.396 
       Mackay model           :  0.592 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.6862 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.391 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.494 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  59.45
      Log Koc:  1.774 

 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 = 0.914 (BCF = 8.196)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  6.19E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.793E+011  hours   (7.473E+009 days)
    Half-Life from Model Lake : 1.957E+012  hours   (8.152E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       7.95e-008       4.78         1000       
   Water     21.1            1.44e+003    1000       
   Soil      78.8            2.88e+003    1000       
   Sediment  0.0945          1.3e+004     0          
     Persistence Time: 1.99e+003 hr

Click to predict properties on the Chemicalize site


Advertisement