ChemSpider 2D Image | 6-Methoxy-1,2,3,4,5-cyclohexanepentayl pentaacetate | C17H24O11

6-Methoxy-1,2,3,4,5-cyclohexanepentayl pentaacetate

  • Molecular FormulaC17H24O11
  • Average mass404.366 Da
  • Monoisotopic mass404.131866 Da
  • ChemSpider ID278151

More details:

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

1,2,3,4,5-Cyclohexanepentol, 6-methoxy-, pentaacetate [ACD/Index Name]
6-Methoxy-1,2,3,4,5-cyclohexanepentayl pentaacetate [ACD/IUPAC Name]
6-Methoxy-1,2,3,4,5-cyclohexanpentayl-pentaacetat [German] [ACD/IUPAC Name]
Pentaacétate de 6-méthoxy-1,2,3,4,5-cyclohexanepentayle [French] [ACD/IUPAC Name]
17230-39-6 [RN]
L-CHIRO-INOSITOL,1-O-METHYL-, PENTAACETATE (9CI)

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

NSC231841 [DBID]
NSC232031 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 430.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.6±3.0 kJ/mol
Flash Point: 184.6±28.8 °C
Index of Refraction: 1.481
Molar Refractivity: 89.6±0.4 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 1.39
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 4.44
ACD/KOC (pH 5.5): 101.21
ACD/LogD (pH 7.4): 1.15
ACD/BCF (pH 7.4): 4.44
ACD/KOC (pH 7.4): 101.21
Polar Surface Area: 141 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 45.4±5.0 dyne/cm
Molar Volume: 314.8±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) =  -0.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.09E-007  (Modified Grain method)
    Subcooled liquid VP: 3.77E-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):  5482
       log Kow used: -0.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81393 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-016  atm-m3/mole
   Group Method:   4.55E-020  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.940E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.33  (KowWin est)
  Log Kaw used:  -14.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.979
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0786
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9979  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3994  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.3064
   Biowin6 (MITI Non-Linear Model):   0.9101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1974
 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):  0.000503 Pa (3.77E-006 mm Hg)
  Log Koa (Koawin est  ): 13.979
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00597 
       Octanol/air (Koa) model:  23.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.177 
       Mackay model           :  0.323 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.4243 E-12 cm3/molecule-sec
      Half-Life =     0.252 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.025 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.25 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4349
      Log Koc:  3.638 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.507E-001  L/mol-sec
  Kb Half-Life at pH 8:      53.237  days   
  Kb Half-Life at pH 7:       1.458  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.33 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-020 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.588E+016  hours   (1.078E+015 days)
    Half-Life from Model Lake : 2.823E+017  hours   (1.176E+016 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       1.32e-012       6.05         1000       
   Water     38.8            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 581 hr

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