ChemSpider 2D Image | Isopropyl 2-acetamido-3,4,6-tri-O-acetyl-2-deoxy-beta-L-talopyranoside | C17H27NO9

Isopropyl 2-acetamido-3,4,6-tri-O-acetyl-2-deoxy-β-L-talopyranoside

  • Molecular FormulaC17H27NO9
  • Average mass389.398 Da
  • Monoisotopic mass389.168579 Da
  • ChemSpider ID5671420

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

2-Acétamido-3,4,6-tri-O-acétyl-2-désoxy-β-L-talopyranoside d'isopropyle [French] [ACD/IUPAC Name]
Isopropyl 2-acetamido-3,4,6-tri-O-acetyl-2-deoxy-β-L-talopyranoside [ACD/IUPAC Name]
Isopropyl-2-acetamido-3,4,6-tri-O-acetyl-2-desoxy-β-L-talopyranosid [German] [ACD/IUPAC Name]
β-L-Talopyranoside, 1-methylethyl 2-(acetylamino)-2-deoxy-, 3,4,6-triacetate [ACD/Index Name]

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

ZINC04745088 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 519.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.3±3.0 kJ/mol
Flash Point: 268.2±30.1 °C
Index of Refraction: 1.484
Molar Refractivity: 91.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 0.83
ACD/LogD (pH 5.5): 0.86
ACD/BCF (pH 5.5): 2.67
ACD/KOC (pH 5.5): 70.33
ACD/LogD (pH 7.4): 0.86
ACD/BCF (pH 7.4): 2.67
ACD/KOC (pH 7.4): 70.33
Polar Surface Area: 126 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 43.4±5.0 dyne/cm
Molar Volume: 319.4±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) =  -0.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.9E-009  (Modified Grain method)
    Subcooled liquid VP: 1.64E-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):  4408
       log Kow used: -0.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2442e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.91E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.533E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.11  (KowWin est)
  Log Kaw used:  -17.549  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.439
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6001
   Biowin2 (Non-Linear Model)     :   0.9961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6877  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1587  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7779
   Biowin6 (MITI Non-Linear Model):   0.2876
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1508
 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):  2.19E-005 Pa (1.64E-007 mm Hg)
  Log Koa (Koawin est  ): 17.439
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.137 
       Octanol/air (Koa) model:  6.75E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.832 
       Mackay model           :  0.916 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.7980 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.893 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.874 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.53
      Log Koc:  1.191 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.568E-001  L/mol-sec
  Kb Half-Life at pH 8:      22.481  days   
  Kb Half-Life at pH 7:     224.808  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.11 (estimated)

 Volatilization from Water:
    Henry LC:  6.91E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.672E+016  hours   (6.967E+014 days)
    Half-Life from Model Lake : 1.824E+017  hours   (7.6E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       7.33e-012       3.79         1000       
   Water     45.9            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 980 hr

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