ChemSpider 2D Image | 2,3,6-Tris(allyloxy)-4,5-bis(benzyloxy)cyclohexanol | C29H36O6

2,3,6-Tris(allyloxy)-4,5-bis(benzyloxy)cyclohexanol

  • Molecular FormulaC29H36O6
  • Average mass480.592 Da
  • Monoisotopic mass480.251190 Da
  • ChemSpider ID3584244

More details:

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

2,3,6-Tris(allyloxy)-4,5-bis(benzyloxy)cyclohexanol [ACD/IUPAC Name]
2,3,6-Tris(allyloxy)-4,5-bis(benzyloxy)cyclohexanol [German] [ACD/IUPAC Name]
2,3,6-Tris(allyloxy)-4,5-bis(benzyloxy)cyclohexanol [French] [ACD/IUPAC Name]
Cyclohexanol, 3,4-bis(phenylmethoxy)-2,5,6-tris(2-propen-1-yloxy)- [ACD/Index Name]
MFCD04037544 [MDL number]

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

AQ-364/41885180 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 589.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.5±3.0 kJ/mol
Flash Point: 310.1±30.1 °C
Index of Refraction: 1.561
Molar Refractivity: 137.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 7.42
ACD/LogD (pH 5.5): 6.21
ACD/BCF (pH 5.5): 30763.09
ACD/KOC (pH 5.5): 56769.69
ACD/LogD (pH 7.4): 6.21
ACD/BCF (pH 7.4): 30763.02
ACD/KOC (pH 7.4): 56769.57
Polar Surface Area: 66 Å2
Polarizability: 54.5±0.5 10-24cm3
Surface Tension: 45.4±5.0 dyne/cm
Molar Volume: 424.9±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) =  6.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-014  (Modified Grain method)
    Subcooled liquid VP: 4.15E-012 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):  0.007188
       log Kow used: 6.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.931 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-017  atm-m3/mole
   Group Method:   2.03E-022  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.856E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.60  (KowWin est)
  Log Kaw used:  -15.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.787
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8031
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2977  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2449  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2998
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1971
 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):  5.53E-010 Pa (4.15E-012 mm Hg)
  Log Koa (Koawin est  ): 21.787
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.42E+003 
       Octanol/air (Koa) model:  1.5E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.0080 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.591 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.600000 E-17 cm3/molecule-sec
      Half-Life =     0.318 Days (at 7E11 mol/cm3)
      Half-Life =      7.640 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  83.64
      Log Koc:  1.922 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.378 (BCF = 2.39e+004)
       log Kow used: 6.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-022 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.323E+018  hours   (2.635E+017 days)
    Half-Life from Model Lake : 6.898E+019  hours   (2.874E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              93.56  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.78  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       2.42e-010       1.02         1000       
   Water     2.07            900          1000       
   Soil      42.6            1.8e+003     1000       
   Sediment  55.3            8.1e+003     0          
     Persistence Time: 3.86e+003 hr

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