ChemSpider 2D Image | 1,2,3,4,5-Penta-O-acetylpentitol | C15H22O10

1,2,3,4,5-Penta-O-acetylpentitol

  • Molecular FormulaC15H22O10
  • Average mass362.329 Da
  • Monoisotopic mass362.121307 Da
  • ChemSpider ID190639

More details:

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

1,2,3,4,5-Penta-O-acetylpentitol [ACD/IUPAC Name]
1,2,3,4,5-Penta-O-acetylpentitol [German] [ACD/IUPAC Name]
1,2,3,4,5-Penta-O-acétylpentitol [French] [ACD/IUPAC Name]
Pentitol, pentaacetate [ACD/Index Name]
1,2,3,4,5-Penta-O-acetyl-D-xylitol [ACD/IUPAC Name]
5346-78-1 [RN]
5401-55-8 [RN]
6330-69-4 [RN]
Arabinitol, pentaacetate
Arabitol pentaacetate
More...

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

NSC1674 [DBID]
NSC1675 [DBID]
NSC1676 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      2156 (estimated with error: 47) NIST Spectra mainlib_102596
      1822.8 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 50 m; Column type: Capillary; Start T: 200 C; CAS no: 26674237; Active phase: OV-101; Data type: Kovats RI; Authors: Adam, S., Separation of mono- and di-saccharide derivatives by high-resolution gas chromatography, Z. Lebensm. Unters. Forsch., 173, 1981, 109-112.) NIST Spectra nist ri

    • Retention Index (Linear):

      1823 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 3 min at 100 0C; 100 - 200 0C at 8 deg/min; 1 min at 200 0C; 200 - 280 0C at 5 deg/min; 30 min at 280 0C; CAS no: 26674237; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Linear RI; Authors: Yang, Z.C.; Cashman, J.R., Structure-retention index relationships for derivatized monosaccharides on non-polar gas chromatography columns, J. Chromatogr., 596, 1992, 79-84.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 396.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.7±3.0 kJ/mol
Flash Point: 170.2±26.0 °C
Index of Refraction: 1.457
Molar Refractivity: 80.3±0.3 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 0.00
ACD/LogD (pH 5.5): 0.64
ACD/BCF (pH 5.5): 1.82
ACD/KOC (pH 5.5): 53.40
ACD/LogD (pH 7.4): 0.64
ACD/BCF (pH 7.4): 1.82
ACD/KOC (pH 7.4): 53.40
Polar Surface Area: 132 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 294.7±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) =  0.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  35.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.63E-005  (Modified Grain method)
    Subcooled liquid VP: 4.52E-005 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):  3011
       log Kow used: 0.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26370 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-014  atm-m3/mole
   Group Method:   3.88E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.748E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.28  (KowWin est)
  Log Kaw used:  -12.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.425
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4459
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0995  (weeks       )
   Biowin4 (Primary Survey Model) :   4.4698  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.3017
   Biowin6 (MITI Non-Linear Model):   0.9930
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8519
 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):  0.00603 Pa (4.52E-005 mm Hg)
  Log Koa (Koawin est  ): 12.425
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000498 
       Octanol/air (Koa) model:  0.653 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0177 
       Mackay model           :  0.0383 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.9752 E-12 cm3/molecule-sec
      Half-Life =     0.595 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.141 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.028 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.356E+004
      Log Koc:  4.132 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.989E-001  L/mol-sec
  Kb Half-Life at pH 8:      10.041  days   
  Kb Half-Life at pH 7:     100.414  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-017 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.872E+013  hours   (1.197E+012 days)
    Half-Life from Model Lake : 3.133E+014  hours   (1.306E+013 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       9.22e-010       14.3         1000       
   Water     38              360          1000       
   Soil      61.9            720          1000       
   Sediment  0.0708          3.24e+003    0          
     Persistence Time: 586 hr

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