ChemSpider 2D Image | (2E)-3-{6-[(2E)-2-Buten-2-yl]-4-formyl-3-hydroxy-8-methoxy-9-methyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepin-1-yl}-2-butenoic acid | C24H22O8

(2E)-3-{6-[(2E)-2-Buten-2-yl]-4-formyl-3-hydroxy-8-methoxy-9-methyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepin-1-yl}-2-butenoic acid

  • Molecular FormulaC24H22O8
  • Average mass438.427 Da
  • Monoisotopic mass438.131470 Da
  • ChemSpider ID4943783
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-{6-[(2E)-2-Buten-2-yl]-4-formyl-3-hydroxy-8-methoxy-9-methyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepin-1-yl}-2-butenoic acid [ACD/IUPAC Name]
(2E)-3-{6-[(2E)-2-Buten-2-yl]-4-formyl-3-hydroxy-8-methoxy-9-methyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepin-1-yl}-2-butensäure [German] [ACD/IUPAC Name]
2-Butenoic acid, 3-[4-formyl-3-hydroxy-8-methoxy-9-methyl-6-[(1E)-1-methyl-1-propen-1-yl]-11-oxo-11H-dibenzo[b,e][1,4]dioxepin-1-yl]-, (2E)- [ACD/Index Name]
Acide (2E)-3-{6-[(2E)-2-butén-2-yl]-4-formyl-3-hydroxy-8-méthoxy-9-méthyl-11-oxo-11H-dibenzo[b,e][1,4]dioxépin-1-yl}-2-buténoïque [French] [ACD/IUPAC Name]
(2E)-3-{6-[(2E)-but-2-en-2-yl]-4-formyl-3-hydroxy-8-methoxy-9-methyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepin-1-yl}but-2-enoic acid
133943-51-8 [RN]
2-Butenoic acid, 3-(4-formyl-3-hydroxy-8-methoxy-9-methyl-6-(1-methyl-1-propenyl)-11-oxo-11H-dibenzo(b,e)(1,4)dioxepin-1-yl)-, (E,E)-
Auranticin B

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

Density: 1.3±0.1 g/cm3
Boiling Point: 696.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.1±3.0 kJ/mol
Flash Point: 241.1±25.0 °C
Index of Refraction: 1.631
Molar Refractivity: 117.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.69
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 100.65
ACD/KOC (pH 5.5): 334.81
ACD/LogD (pH 7.4): 0.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 119 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 55.1±3.0 dyne/cm
Molar Volume: 329.1±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) =  6.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.95E-016  (Modified Grain method)
    Subcooled liquid VP: 2.69E-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):  0.008674
       log Kow used: 6.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0060495 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.627E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.06  (KowWin est)
  Log Kaw used:  -14.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.338
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5046
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6227  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1517  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8707
   Biowin6 (MITI Non-Linear Model):   0.5022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7261
 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):  3.59E-011 Pa (2.69E-013 mm Hg)
  Log Koa (Koawin est  ): 20.338
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.36E+004 
       Octanol/air (Koa) model:  5.35E+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 = 185.5221 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.692 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   102.375000 E-17 cm3/molecule-sec
      Half-Life =     0.011 Days (at 7E11 mol/cm3)
      Half-Life =     16.120 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    :  5869
      Log Koc:  3.769 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.503E+012  hours   (3.96E+011 days)
    Half-Life from Model Lake : 1.037E+014  hours   (4.32E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              92.39  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.62  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       0.00189         0.225        1000       
   Water     3.43            900          1000       
   Soil      42              1.8e+003     1000       
   Sediment  54.6            8.1e+003     0          
     Persistence Time: 2.96e+003 hr




                    

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