ChemSpider 2D Image | 6-[(2E)-2-Buten-2-yl]-4-({6-[(2E)-2-buten-2-yl]-2,4-dihydroxy-3-methylbenzoyl}oxy)-2-hydroxy-3-methylbenzoic acid | C24H26O7

6-[(2E)-2-Buten-2-yl]-4-({6-[(2E)-2-buten-2-yl]-2,4-dihydroxy-3-methylbenzoyl}oxy)-2-hydroxy-3-methylbenzoic acid

  • Molecular FormulaC24H26O7
  • Average mass426.459 Da
  • Monoisotopic mass426.167847 Da
  • ChemSpider ID552214

  • Double-bond stereo - Double-bond stereo

More details:

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

6-[(2E)-2-Buten-2-yl]-4-({6-[(2E)-2-buten-2-yl]-2,4-dihydroxy-3-methylbenzoyl}oxy)-2-hydroxy-3-methylbenzoesäure [German] [ACD/IUPAC Name]
6-[(2E)-2-Buten-2-yl]-4-({6-[(2E)-2-buten-2-yl]-2,4-dihydroxy-3-methylbenzoyl}oxy)-2-hydroxy-3-methylbenzoic acid [ACD/IUPAC Name]
6-[(2E)-But-2-en-2-yl]-4-({6-[(2E)-but-2-en-2-yl]-2,4-dihydroxy-3-methylbenzoyl}oxy)-2-hydroxy-3-methylbenzoic acid
Acide 6-[(2E)-2-butén-2-yl]-4-({6-[(2E)-2-butén-2-yl]-2,4-dihydroxy-3-méthylbenzoyl}oxy)-2-hydroxy-3-méthylbenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[2,4-dihydroxy-3-methyl-6-[(1E)-1-methyl-1-propen-1-yl]benzoyl]oxy]-2-hydroxy-3-methyl-6-[(1E)-1-methyl-1-propen-1-yl]- [ACD/Index Name]
2,4-dihydroxy-3-methyl-6-[(1E)-1-methyl-1-propen-1-yl]-benzoic acid, 4-carboxy-3-hydroxy-2-methyl-5-[(1E)-1-methyl-1-propen-1-yl]phenyl ester
4-({2,4-dihydroxy-3-methyl-6-[(1E)-1-methylprop-1-en-1-yl]benzoyl}oxy)-2-hydroxy-3-methyl-6-[(1E)-1-methylprop-1-en-1-yl]benzoic acid
445298-41-9 [RN]
agonodepside B
benzoic acid, 4-[[2,4-dihydroxy-3-methyl-6-[(1E)-1-methyl-1-propenyl]benzoyl]oxy]-2-hydroxy-3-methyl-6-[(1E)-1-methyl-1-propenyl]-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 680.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.9±3.0 kJ/mol
Flash Point: 233.2±25.0 °C
Index of Refraction: 1.625
Molar Refractivity: 118.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.96
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 107.91
ACD/KOC (pH 5.5): 136.23
ACD/LogD (pH 7.4): 3.66
ACD/BCF (pH 7.4): 56.83
ACD/KOC (pH 7.4): 71.75
Polar Surface Area: 124 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 55.3±3.0 dyne/cm
Molar Volume: 334.9±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) =  7.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.02E-016  (Modified Grain method)
    Subcooled liquid VP: 2.57E-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):  0.002322
       log Kow used: 7.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0018441 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid
       Phenols-acid
       Salicylic Acid-acid
       Salicylates-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.91E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.455E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.65  (KowWin est)
  Log Kaw used:  -13.439  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.089
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3523
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5042  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4512  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4702
   Biowin6 (MITI Non-Linear Model):   0.0802
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1159
 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):  3.43E-011 Pa (2.57E-013 mm Hg)
  Log Koa (Koawin est  ): 21.089
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.75E+004 
       Octanol/air (Koa) model:  3.01E+008 
   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 = 375.5560 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.506 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   177.449997 E-17 cm3/molecule-sec
      Half-Life =     0.006 Days (at 7E11 mol/cm3)
      Half-Life =      9.300 Min
   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    :  1.772E+005
      Log Koc:  5.249 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.343E-001  L/mol-sec
  Kb Half-Life at pH 8:      23.993  days   
  Kb Half-Life at pH 7:     239.929  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.000 (BCF = 10)
       log Kow used: 7.65 (estimated)

 Volatilization from Water:
    Henry LC:  8.91E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.357E+012  hours   (5.654E+010 days)
    Half-Life from Model Lake :  1.48E+013  hours   (6.168E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.00177         0.126        1000       
   Water     1.93            900          1000       
   Soil      29.4            1.8e+003     1000       
   Sediment  68.7            8.1e+003     0          
     Persistence Time: 3.15e+003 hr

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