ChemSpider 2D Image | 2-Acetamido-1,5,6-tri-O-acetyl-2-deoxy-3,4-O-isopropylidenehexitol | C17H27NO9

2-Acetamido-1,5,6-tri-O-acetyl-2-deoxy-3,4-O-isopropylidenehexitol

  • Molecular FormulaC17H27NO9
  • Average mass389.398 Da
  • Monoisotopic mass389.168579 Da
  • ChemSpider ID235624

More details:

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

2-Acetamido-1,5,6-tri-O-acetyl-2-deoxy-3,4-O-isopropylidenehexitol [ACD/IUPAC Name]
2-Acétamido-1,5,6-tri-O-acétyl-2-désoxy-3,4-O-isopropylidènehexitol [French] [ACD/IUPAC Name]
2-Acetamido-1,5,6-tri-O-acetyl-2-desoxy-3,4-O-isopropylidenhexitol [German] [ACD/IUPAC Name]
Hexitol, 2-(acetylamino)-2-deoxy-3,4-O-(1-methylethylidene)-, 1,5,6-triacetate [ACD/Index Name]
14166-65-5 [RN]
Acetamido-acetyl-deoxy-isopropylidene-glucitol
Glucitol, 2-acetamido-2-deoxy-3,4-O-isopropylidene-, 1,5,6-triacetate, D-
GLUCITOL,2-ACETAMIDO-2-DEOXY-3,4-O-ISOPROPYLIDENE-,1,5,6-TRIACETATE,D-

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

NSC108114 [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: 530.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 274.7±28.7 °C
Index of Refraction: 1.465
Molar Refractivity: 90.8±0.3 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 0.48
ACD/LogD (pH 5.5): 0.80
ACD/BCF (pH 5.5): 2.38
ACD/KOC (pH 5.5): 64.70
ACD/LogD (pH 7.4): 0.80
ACD/BCF (pH 7.4): 2.38
ACD/KOC (pH 7.4): 64.70
Polar Surface Area: 126 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 328.9±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) =  0.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.32E-009  (Modified Grain method)
    Subcooled liquid VP: 2.16E-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):  1028
       log Kow used: 0.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2479e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.49E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.652E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.63  (KowWin est)
  Log Kaw used:  -16.649  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.279
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4162
   Biowin2 (Non-Linear Model)     :   0.9787
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4756  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0053  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8069
   Biowin6 (MITI Non-Linear Model):   0.5523
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7432
 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):  2.88E-005 Pa (2.16E-007 mm Hg)
  Log Koa (Koawin est  ): 17.279
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.104 
       Octanol/air (Koa) model:  4.67E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.79 
       Mackay model           :  0.893 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.0030 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.567 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.841 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.78
      Log Koc:  1.139 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.199E-001  L/mol-sec
  Kb Half-Life at pH 8:      19.104  days   
  Kb Half-Life at pH 7:     191.043  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.63 (estimated)

 Volatilization from Water:
    Henry LC:  5.49E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.104E+015  hours   (8.769E+013 days)
    Half-Life from Model Lake : 2.296E+016  hours   (9.566E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       4.45e-011       5.13         1000       
   Water     43.7            900          1000       
   Soil      56.2            1.8e+003     1000       
   Sediment  0.0875          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

Click to predict properties on the Chemicalize site


Advertisement