ChemSpider 2D Image | (2R,3S,4S,5R,6R)-6-(9H-Fluoren-9-yloxy)-3-(isopropenyloxy)tetrahydro-2H-pyran-2,4,5-triyl triacetate | C27H28O9

(2R,3S,4S,5R,6R)-6-(9H-Fluoren-9-yloxy)-3-(isopropenyloxy)tetrahydro-2H-pyran-2,4,5-triyl triacetate

  • Molecular FormulaC27H28O9
  • Average mass496.506 Da
  • Monoisotopic mass496.173340 Da
  • ChemSpider ID2280495

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2R,3S,4S,5R,6R)-6-(9H-Fluoren-9-yloxy)-3-(isopropenyloxy)tetrahydro-2H-pyran-2,4,5-triyl triacetate [ACD/IUPAC Name]
(2R,3S,4S,5R,6R)-6-(9H-Fluoren-9-yloxy)-3-(isopropenyloxy)tetrahydro-2H-pyran-2,4,5-triyl-triacetat [German] [ACD/IUPAC Name]
Triacétate de (2R,3S,4S,5R,6R)-6-(9H-fluorén-9-yloxy)-3-(isopropényloxy)tétrahydro-2H-pyrane-2,4,5-triyle [French] [ACD/IUPAC Name]

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

AIDS216174 [DBID]
AIDS-216174 [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: 611.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.8±3.0 kJ/mol
Flash Point: 260.4±31.5 °C
Index of Refraction: 1.581
Molar Refractivity: 127.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.44
ACD/LogD (pH 5.5): 4.74
ACD/BCF (pH 5.5): 2362.15
ACD/KOC (pH 5.5): 9040.86
ACD/LogD (pH 7.4): 4.74
ACD/BCF (pH 7.4): 2362.15
ACD/KOC (pH 7.4): 9040.86
Polar Surface Area: 107 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 52.5±5.0 dyne/cm
Molar Volume: 381.4±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) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-011  (Modified Grain method)
    Subcooled liquid VP: 1.75E-009 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):  0.1957
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0197 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.46E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.108E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -14.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.898
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0084
   Biowin2 (Non-Linear Model)     :   0.1099
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4966  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7890  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4028
   Biowin6 (MITI Non-Linear Model):   0.0166
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4185
 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):  2.33E-007 Pa (1.75E-009 mm Hg)
  Log Koa (Koawin est  ): 17.898
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.9 
       Octanol/air (Koa) model:  1.94E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.1273 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.903 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2148
      Log Koc:  3.332 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.588E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.052  days   
  Kb Half-Life at pH 7:      50.516  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.532 (BCF = 34.05)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  2.46E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.303E+013  hours   (2.21E+012 days)
    Half-Life from Model Lake : 5.785E+014  hours   (2.411E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.92  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.81  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       1.39e-007       1.32         1000       
   Water     13.3            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.242           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

Click to predict properties on the Chemicalize site


Advertisement