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ChemSpider 2D Image | (1S)-2,3,4,6-Tetra-O-acetyl-1,5-anhydro-1-(4-penten-1-yl)-D-glucitol | C19H28O9

(1S)-2,3,4,6-Tetra-O-acetyl-1,5-anhydro-1-(4-penten-1-yl)-D-glucitol

  • Molecular FormulaC19H28O9
  • Average mass400.420 Da
  • Monoisotopic mass400.173340 Da
  • ChemSpider ID9935885
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(1S)-2,3,4,6-Tetra-O-acetyl-1,5-anhydro-1-(4-penten-1-yl)-D-glucitol [ACD/IUPAC Name]
(1S)-2,3,4,6-Tetra-O-acetyl-1,5-anhydro-1-(4-penten-1-yl)-D-glucitol [German] [ACD/IUPAC Name]
(1S)-2,3,4,6-Tétra-O-acétyl-1,5-anhydro-1-(4-pentén-1-yl)-D-glucitol [French] [ACD/IUPAC Name]
D-glycero-D-gulo-Undec-1-enitol, 6,10-anhydro-1,2,3,4,5-pentadeoxy-, tetraacetate [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 443.8±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.2±3.0 kJ/mol
Flash Point: 189.6±26.8 °C
Index of Refraction: 1.483
Molar Refractivity: 96.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 113.19
ACD/KOC (pH 5.5): 1027.36
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 113.19
ACD/KOC (pH 7.4): 1027.36
Polar Surface Area: 114 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 42.0±5.0 dyne/cm
Molar Volume: 338.9±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.76E-007  (Modified Grain method)
    Subcooled liquid VP: 3.32E-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):  55.87
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  323.66 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-014  atm-m3/mole
   Group Method:   8.88E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.375E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -12.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.251
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9063
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8664  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1761  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1774
   Biowin6 (MITI Non-Linear Model):   0.8673
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0286
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000443 Pa (3.32E-006 mm Hg)
  Log Koa (Koawin est  ): 14.251
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00678 
       Octanol/air (Koa) model:  43.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.197 
       Mackay model           :  0.352 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.1771 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.562 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.274 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5412
      Log Koc:  3.733 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.357E-001  L/mol-sec
  Kb Half-Life at pH 8:      14.975  days   
  Kb Half-Life at pH 7:     149.753  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.865 (BCF = 7.335)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.97E+010  hours   (3.321E+009 days)
    Half-Life from Model Lake : 8.695E+011  hours   (3.623E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       3.55e-007       2.75         1000       
   Water     22.5            360          1000       
   Soil      77.4            720          1000       
   Sediment  0.082           3.24e+003    0          
     Persistence Time: 713 hr




                    

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