Found 172 results

Search term: MF = 'C_{23}H_{26}O_{8}'
ChemSpider 2D Image | Diallyl 4-hydroxy-2-[4-(methoxycarbonyl)phenyl]-4-methyl-6-oxo-1,3-cyclohexanedicarboxylate | C23H26O8

Diallyl 4-hydroxy-2-[4-(methoxycarbonyl)phenyl]-4-methyl-6-oxo-1,3-cyclohexanedicarboxylate

  • Molecular FormulaC23H26O8
  • Average mass430.448 Da
  • Monoisotopic mass430.162781 Da
  • ChemSpider ID4098205

More details:

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

1,3-Cyclohexanedicarboxylic acid, 4-hydroxy-2-[4-(methoxycarbonyl)phenyl]-4-methyl-6-oxo-, di-2-propen-1-yl ester [ACD/Index Name]
4-Hydroxy-2-[4-(méthoxycarbonyl)phényl]-4-méthyl-6-oxo-1,3-cyclohexanedicarboxylate de diallyle [French] [ACD/IUPAC Name]
Diallyl 4-hydroxy-2-[4-(methoxycarbonyl)phenyl]-4-methyl-6-oxo-1,3-cyclohexanedicarboxylate [ACD/IUPAC Name]
Diallyl 4-hydroxy-2-[4-(methoxycarbonyl)phenyl]-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
Diallyl-4-hydroxy-2-[4-(methoxycarbonyl)phenyl]-4-methyl-6-oxo-1,3-cyclohexandicarboxylat [German] [ACD/IUPAC Name]
879553-28-3 [RN]
bis(prop-2-enyl) 4-hydroxy-2-(4-methoxycarbonylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
diprop-2-en-1-yl 4-hydroxy-2-[4-(methoxycarbonyl)phenyl]-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
methyl 4-[2,6-bis(prop-2-enyloxycarbonyl)-5-hydroxy-5-methyl-3-oxocyclohexyl]benzoate

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

A3458/0146782 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 563.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.1±3.0 kJ/mol
Flash Point: 188.6±23.6 °C
Index of Refraction: 1.538
Molar Refractivity: 110.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.50
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 110.28
ACD/KOC (pH 5.5): 1008.28
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 107.57
ACD/KOC (pH 7.4): 983.55
Polar Surface Area: 116 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 351.9±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-012  (Modified Grain method)
    Subcooled liquid VP: 1.9E-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):  95.88
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  284.33 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.902E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -15.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9427
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3591  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6694  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8526
   Biowin6 (MITI Non-Linear Model):   0.6128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4270
 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):  2.53E-008 Pa (1.9E-010 mm Hg)
  Log Koa (Koawin est  ): 17.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  118 
       Octanol/air (Koa) model:  6.58E+004 
   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 =  73.2832 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.751 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 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    :  1097
      Log Koc:  3.040 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.945E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.129  years  
  Kb Half-Life at pH 7:      11.293  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.945 (BCF = 8.811)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.641E+013  hours   (4.017E+012 days)
    Half-Life from Model Lake : 1.052E+015  hours   (4.382E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  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       6.92e-007       2.68         1000       
   Water     20.6            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  0.0951          8.1e+003     0          
     Persistence Time: 1.49e+003 hr

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