ChemSpider 2D Image | 2-Acetamido-1-O-benzyl-2,4-dideoxy-5-O-[dimethyl(2-methyl-2-propanyl)silyl]-D-threo-pentitol | C20H35NO4Si

2-Acetamido-1-O-benzyl-2,4-dideoxy-5-O-[dimethyl(2-methyl-2-propanyl)silyl]-D-threo-pentitol

  • Molecular FormulaC20H35NO4Si
  • Average mass381.582 Da
  • Monoisotopic mass381.233521 Da
  • ChemSpider ID9233192

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2-Acetamido-1-O-benzyl-2,4-dideoxy-5-O-[dimethyl(2-methyl-2-propanyl)silyl]-D-threo-pentitol [ACD/IUPAC Name]
2-Acetamido-1-O-benzyl-2,4-didesoxy-5-O-[dimethyl(2-methyl-2-propanyl)silyl]-D-threo-pentitol [German] [ACD/IUPAC Name]
2-Acétamido-1-O-benzyl-2,4-didésoxy-5-O-[diméthyl(2-méthyl-2-propanyl)silyl]-D-thréo-pentitol [French] [ACD/IUPAC Name]
D-threo-Pentitol, 2-(acetylamino)-2,4-dideoxy-5-O-[(1,1-dimethylethyl)dimethylsilyl]-1-O-(phenylmethyl)- [ACD/Index 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: 513.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 264.2±30.1 °C
Index of Refraction: 1.494
Molar Refractivity: 108.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.15
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 545.89
ACD/KOC (pH 5.5): 3168.27
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 545.89
ACD/KOC (pH 7.4): 3168.27
Polar Surface Area: 68 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 33.8±3.0 dyne/cm
Molar Volume: 373.0±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.63E-012  (Modified Grain method)
    Subcooled liquid VP: 6.09E-010 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):  11.57
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21199 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.311E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -13.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5316
   Biowin2 (Non-Linear Model)     :   0.1241
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2629  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4738  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0315
   Biowin6 (MITI Non-Linear Model):   0.0097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1880
 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):  8.12E-008 Pa (6.09E-010 mm Hg)
  Log Koa (Koawin est  ): 16.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.9 
       Octanol/air (Koa) model:  4.12E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.6366 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.612 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1992
      Log Koc:  3.299 

 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 = 0.937 (BCF = 8.648)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.41E+011  hours   (3.504E+010 days)
    Half-Life from Model Lake : 9.174E+012  hours   (3.823E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       2.06e-005       3.22         1000       
   Water     13              900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.276           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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