ChemSpider 2D Image | 4-Hydroxy-3-{3-hydroxy-3-methyl-5-[(2-oxo-2H-chromen-7-yl)oxy]pentyl}-2,2,4-trimethylcyclohexyl acetate | C26H36O7

4-Hydroxy-3-{3-hydroxy-3-methyl-5-[(2-oxo-2H-chromen-7-yl)oxy]pentyl}-2,2,4-trimethylcyclohexyl acetate

  • Molecular FormulaC26H36O7
  • Average mass460.560 Da
  • Monoisotopic mass460.246094 Da
  • ChemSpider ID3442821

More details:

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

2H-1-Benzopyran-2-one, 7-[[5-[3-(acetyloxy)-6-hydroxy-2,2,6-trimethylcyclohexyl]-3-hydroxy-3-methylpentyl]oxy]- [ACD/Index Name]
4-Hydroxy-3-{3-hydroxy-3-methyl-5-[(2-oxo-2H-chromen-7-yl)oxy]pentyl}-2,2,4-trimethylcyclohexyl acetate [ACD/IUPAC Name]
4-Hydroxy-3-{3-hydroxy-3-methyl-5-[(2-oxo-2H-chromen-7-yl)oxy]pentyl}-2,2,4-trimethylcyclohexyl-acetat [German] [ACD/IUPAC Name]
Acétate de 4-hydroxy-3-{3-hydroxy-3-méthyl-5-[(2-oxo-2H-chromén-7-yl)oxy]pentyl}-2,2,4-triméthylcyclohexyle [French] [ACD/IUPAC Name]
4-hydroxy-3-[3-hydroxy-3-methyl-5-(2-oxochromen-7-yloxy)pentyl]-2,2,4-trimethy lcyclohexyl acetate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 599.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.8±3.0 kJ/mol
Flash Point: 195.1±23.6 °C
Index of Refraction: 1.564
Molar Refractivity: 123.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 759.11
ACD/KOC (pH 5.5): 4011.67
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 759.11
ACD/KOC (pH 7.4): 4011.67
Polar Surface Area: 102 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 51.8±5.0 dyne/cm
Molar Volume: 380.2±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-015  (Modified Grain method)
    Subcooled liquid VP: 3.66E-013 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):  1.215
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.247 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.532E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -10.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.701
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0225
   Biowin2 (Non-Linear Model)     :   0.0185
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8168  (months      )
   Biowin4 (Primary Survey Model) :   3.1711  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5287
   Biowin6 (MITI Non-Linear Model):   0.0681
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9028
 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):  4.88E-011 Pa (3.66E-013 mm Hg)
  Log Koa (Koawin est  ): 13.701
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.15E+004 
       Octanol/air (Koa) model:  12.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 282.8695 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.225 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.860000 E-17 cm3/molecule-sec
      Half-Life =     0.236 Days (at 7E11 mol/cm3)
      Half-Life =      5.659 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    :  41.73
      Log Koc:  1.620 

 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 = 2.024 (BCF = 105.8)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.435E+008  hours   (3.098E+007 days)
    Half-Life from Model Lake : 8.111E+009  hours   (3.379E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       0.022           0.782        1000       
   Water     14.1            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  1.35            1.3e+004     0          
     Persistence Time: 1.64e+003 hr

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