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

Molecular FormulaC₂₄H₂₄O₈
Average mass440.443 Da
Monoisotopic mass440.147125 Da
ChemSpider ID4943782

- Double-bond stereo

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Names and Synonyms

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

(2E)-3-{6-[(2E)-2-Buten-2-yl]-3-hydroxy-4-(hydroxymethyl)-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]-3-hydroxy-4-(hydroxymethyl)-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-[3-hydroxy-4-(hydroxymethyl)-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]-3-hydroxy-4-(hydroxyméthyl)-8-méthoxy-9-méthyl-11-oxo-11H-dibenzo[b,e][1,4]dioxépin-1-yl}-2-buténoïque [French] [ACD/IUPAC Name]

(2E)-3-{4-[(2E)-but-2-en-2-yl]-14-hydroxy-15-(hydroxymethyl)-6-methoxy-7-methyl-10-oxo-2,9-dioxatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-12-yl}but-2-enoic acid

(2E)-3-{4-[(2E)-but-2-en-2-yl]-14-hydroxy-15-(hydroxymethyl)-6-methoxy-7-methyl-10-oxo-2,9-dioxatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-12-yl}but-2-enoic acid

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

133943-50-7 [RN]

2-Butenoic acid, 3-(3-hydroxy-4-(hydroxymethyl)-8-methoxy-9-methyl-6-(1-methyl-1-propenyl)-11-oxo-11H-dibenzo(b,e)(1,4)dioxepin-1-yl)-, (E,E)-

Auranticin A

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Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.3±0.1 g/cm³
Boiling Point:	677.4±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization:	104.5±3.0 kJ/mol
Flash Point:	233.0±25.0 °C
Index of Refraction:	1.623
Molar Refractivity:	116.9±0.3 cm³
#H bond acceptors:	8
#H bond donors:	3
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	0

ACD/LogP:	4.57
ACD/LogD (pH 5.5):	2.66
ACD/BCF (pH 5.5):	29.12
ACD/KOC (pH 5.5):	157.95
ACD/LogD (pH 7.4):	0.80
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	2.18
Polar Surface Area:	123 Å²
Polarizability:	46.3±0.5 10^-24cm³
Surface Tension:	55.6±3.0 dyne/cm
Molar Volume:	331.2±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-018  (Modified Grain method)
    Subcooled liquid VP: 1.71E-015 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):  0.4377
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33514 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.754E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -19.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.821
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3778
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7559  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0816  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5587
   Biowin6 (MITI Non-Linear Model):   0.1286
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7289
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.28E-013 Pa (1.71E-015 mm Hg)
  Log Koa (Koawin est  ): 23.821
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E+007 
       Octanol/air (Koa) model:  1.63E+011 
   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 = 236.1308 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.544 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    :  2814
      Log Koc:  3.449 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.447E+017  hours   (3.103E+016 days)
    Half-Life from Model Lake : 8.124E+018  hours   (3.385E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              63.62  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.05  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       2.91e-005       0.215        1000       
   Water     14.3            360          1000       
   Soil      78.1            720          1000       
   Sediment  7.62            3.24e+003    0          
     Persistence Time: 841 hr

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

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