ChemSpider 2D Image | (2S)-2-(1,3-Benzodioxol-5-yl)-5,7-dimethoxy-8-(3-methyl-2-buten-1-yl)-2,3-dihydro-4H-chromen-4-one | C23H24O6

(2S)-2-(1,3-Benzodioxol-5-yl)-5,7-dimethoxy-8-(3-methyl-2-buten-1-yl)-2,3-dihydro-4H-chromen-4-one

  • Molecular FormulaC23H24O6
  • Average mass396.433 Da
  • Monoisotopic mass396.157288 Da
  • ChemSpider ID112782

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-(1,3-Benzodioxol-5-yl)-5,7-dimethoxy-8-(3-methyl-2-buten-1-yl)-2,3-dihydro-4H-chromen-4-on [German] [ACD/IUPAC Name]
(2S)-2-(1,3-Benzodioxol-5-yl)-5,7-dimethoxy-8-(3-methyl-2-buten-1-yl)-2,3-dihydro-4H-chromen-4-one [ACD/IUPAC Name]
(2S)-2-(1,3-Benzodioxol-5-yl)-5,7-diméthoxy-8-(3-méthyl-2-butén-1-yl)-2,3-dihydro-4H-chromén-4-one [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2-(1,3-benzodioxol-5-yl)-2,3-dihydro-5,7-dimethoxy-8-(3-methyl-2-buten-1-yl)-, (2S)- [ACD/Index Name]
4H-1-Benzopyran-4-one, 2-(1,3-benzodioxol-5-yl)-2,3-dihydro-5,7-dimethoxy-8-(3-methyl-2-butenyl)-, (S)-
(2S)-2-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-chromen-4-one
146713-94-2 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL455366/
pongapinone B

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

Density: 1.2±0.1 g/cm3
Boiling Point: 584.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.3±3.0 kJ/mol
Flash Point: 254.5±30.2 °C
Index of Refraction: 1.580
Molar Refractivity: 107.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.50
ACD/LogD (pH 5.5): 4.72
ACD/BCF (pH 5.5): 2255.30
ACD/KOC (pH 5.5): 8746.21
ACD/LogD (pH 7.4): 4.72
ACD/BCF (pH 7.4): 2255.30
ACD/KOC (pH 7.4): 8746.21
Polar Surface Area: 63 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 322.9±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-010  (Modified Grain method)
    Subcooled liquid VP: 2.21E-008 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):  0.4924
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9079 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.80E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.267E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -8.707  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.177
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3213
   Biowin2 (Non-Linear Model)     :   0.0685
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0341  (months      )
   Biowin4 (Primary Survey Model) :   3.3969  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2699
   Biowin6 (MITI Non-Linear Model):   0.0219
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5664
 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):  2.95E-006 Pa (2.21E-008 mm Hg)
  Log Koa (Koawin est  ): 13.177
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02 
       Octanol/air (Koa) model:  3.69 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 610.5550 E-12 cm3/molecule-sec
      Half-Life =     0.018 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.613 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    52.639999 E-17 cm3/molecule-sec
      Half-Life =     0.022 Days (at 7E11 mol/cm3)
      Half-Life =     31.350 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  622.3
      Log Koc:  2.794 

 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 = 1.900 (BCF = 79.51)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  4.8E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.429E+007  hours   (1.012E+006 days)
    Half-Life from Model Lake : 2.649E+008  hours   (1.104E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       0.00408         0.233        1000       
   Water     10.6            1.44e+003    1000       
   Soil      79.7            2.88e+003    1000       
   Sediment  9.72            1.3e+004     0          
     Persistence Time: 2.1e+003 hr

Click to predict properties on the Chemicalize site


Advertisement