ChemSpider 2D Image | Sofalcone | C27H30O6

Sofalcone

  • Molecular FormulaC27H30O6
  • Average mass450.523 Da
  • Monoisotopic mass450.204254 Da
  • ChemSpider ID4445402

  • Double-bond stereo - Double-bond stereo

More details:

Featured data source
The Merck Index Online

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

({5-[(3-methylbut-2-en-1-yl)oxy]-2-[(2E)-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}prop-2-enoyl]phenyl}oxy)acetic acid
[5-[(3-Methyl-2-butenyl)oxy]-2-[3-[4-[(3-methyl-2-butenyl)oxy]phenyl]-1-oxo-2-propenyl]phenoxy]acetic Acid
{5-[(3-Methyl-2-buten-1-yl)oxy]-2-[(2E)-3-{4-[(3-methyl-2-buten-1-yl)oxy]phenyl}-2-propenoyl]phenoxy}acetic acid [ACD/IUPAC Name]
{5-[(3-Methyl-2-buten-1-yl)oxy]-2-[(2E)-3-{4-[(3-methyl-2-buten-1-yl)oxy]phenyl}-2-propenoyl]phenoxy}essigsäure [German] [ACD/IUPAC Name]
{5-[(3-Methylbut-2-en-1-yl)oxy]-2-[(2E)-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}prop-2-enoyl]phenoxy}acetic acid
153175-87-2 [RN]
2B668TJX8E
64506-49-6 [RN]
acetic acid, [5-[(3-methyl-2-butenyl)oxy]-2-[(2E)-3-[4-[(3-methyl-2-butenyl)oxy]phenyl]-1-oxo-2-propenyl]phenoxy]-
Acetic acid, 2-[5-[(3-methyl-2-buten-1-yl)oxy]-2-[(2E)-3-[4-[(3-methyl-2-buten-1-yl)oxy]phenyl]-1-oxo-2-propen-1-yl]phenoxy]- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5321 [DBID]
BRN 2191482 [DBID]
D01956 [DBID]
SU 88 [DBID]
SU-88 [DBID]
  • Miscellaneous

    • Chemical Class:

      A member of the class of chalcones that is benzene in which the hydrogens at positions 1,2 and 5 are replaced by carboxymethoxy, (1E)-1-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-3-oxoprop-1-en-3-yl, and (3-methylbut-2-en-1-yl)oxy groups, respectively. It is a gastrointestinal drug currently used for treatment of gastritis and gastric ulcers in Japan and South Korea. ChEBI CHEBI:135732

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

Density: 1.1±0.1 g/cm3
Boiling Point: 650.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.7±3.0 kJ/mol
Flash Point: 215.2±25.0 °C
Index of Refraction: 1.579
Molar Refractivity: 130.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.70
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 15.89
ACD/KOC (pH 5.5): 49.01
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 1.09
ACD/KOC (pH 7.4): 3.35
Polar Surface Area: 82 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 391.8±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) =  6.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.59E-013  (Modified Grain method)
    Subcooled liquid VP: 2.64E-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):  0.006122
       log Kow used: 6.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.03495 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones-acid
       Vinyl/Allyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.286E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.77  (KowWin est)
  Log Kaw used:  -11.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.739
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0083
   Biowin2 (Non-Linear Model)     :   0.9720
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3713  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7924  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4886
   Biowin6 (MITI Non-Linear Model):   0.0977
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0374
 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):  3.52E-008 Pa (2.64E-010 mm Hg)
  Log Koa (Koawin est  ): 18.739
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  85.2 
       Octanol/air (Koa) model:  1.35E+006 
   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 = 410.2719 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 412.9319 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   18.771 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   18.650 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    87.050003 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    88.099998 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    18.957 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    18.731 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  5.099E+004
      Log Koc:  4.708 

 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: 6.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.725E+010  hours   (1.969E+009 days)
    Half-Life from Model Lake : 5.155E+011  hours   (2.148E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.71  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.93  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       0.000449        0.21         1000       
   Water     1.97            900          1000       
   Soil      40.2            1.8e+003     1000       
   Sediment  57.8            8.1e+003     0          
     Persistence Time: 3.77e+003 hr

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