ChemSpider 2D Image | Diisopropyl 4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-methyl-6-oxo-1,3-cyclohexanedicarboxylate | C22H30O8

Diisopropyl 4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-methyl-6-oxo-1,3-cyclohexanedicarboxylate

  • Molecular FormulaC22H30O8
  • Average mass422.469 Da
  • Monoisotopic mass422.194061 Da
  • ChemSpider ID2386305

More details:






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

1,3-Cyclohexanedicarboxylic acid, 4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-methyl-6-oxo-, bis(1-methylethyl) ester [ACD/Index Name]
4-Hydroxy-2-(4-hydroxy-3-méthoxyphényl)-4-méthyl-6-oxo-1,3-cyclohexanedicarboxylate de diisopropyle [French] [ACD/IUPAC Name]
Diisopropyl 4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-methyl-6-oxo-1,3-cyclohexanedicarboxylate [ACD/IUPAC Name]
Diisopropyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-methyl-6-oxo-1,3-cyclohexandicarboxylat [German] [ACD/IUPAC Name]
1005095-16-8 [RN]
AC1MJ8T3
AGN-PC-054L36
AKOS001686008
AKOS022005659
Diisopropyl 4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
More...

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

BAS 01815087 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 556.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.2±3.0 kJ/mol
Flash Point: 186.1±23.6 °C
Index of Refraction: 1.531
Molar Refractivity: 107.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 38.56
ACD/KOC (pH 5.5): 475.34
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 38.46
ACD/KOC (pH 7.4): 473.99
Polar Surface Area: 119 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 347.0±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.12E-012  (Modified Grain method)
    Subcooled liquid VP: 2.37E-010 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):  220.4
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6541.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.869E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -18.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.822
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0201
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2348  (months      )
   Biowin4 (Primary Survey Model) :   3.5687  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5482
   Biowin6 (MITI Non-Linear Model):   0.2284
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5055
 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):  3.16E-008 Pa (2.37E-010 mm Hg)
  Log Koa (Koawin est  ): 19.822
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  94.9 
       Octanol/air (Koa) model:  1.63E+007 
   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 =  58.9594 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.177 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  95.02
      Log Koc:  1.978 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.451E-005  L/mol-sec
  Kb Half-Life at pH 8:     896.000  years  
  Kb Half-Life at pH 7:    8959.998  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.664 (BCF = 4.615)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.546E+016  hours   (2.311E+015 days)
    Half-Life from Model Lake :  6.05E+017  hours   (2.521E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       8.79e-010       4.35         1000       
   Water     28.4            1.44e+003    1000       
   Soil      71.5            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.69e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement