ChemSpider 2D Image | Derrubone | C21H18O6

Derrubone

  • Molecular FormulaC21H18O6
  • Average mass366.364 Da
  • Monoisotopic mass366.110352 Da
  • ChemSpider ID4709237

More details:






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

3-(1,3-Benzodioxol-5-yl)-5,7-dihydroxy-6-(3-methyl-2-buten-1-yl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
3-(1,3-Benzodioxol-5-yl)-5,7-dihydroxy-6-(3-methyl-2-buten-1-yl)-4H-chromen-4-one [ACD/IUPAC Name]
3-(1,3-Benzodioxol-5-yl)-5,7-dihydroxy-6-(3-méthyl-2-butén-1-yl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
3-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one
3-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)-1-benzopyran-4-one
4H-1-Benzopyran-4-one, 3-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-6-(3-methyl-2-buten-1-yl)- [ACD/Index Name]
Derrubone [Wiki]
22044-58-2 [RN]

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

KBio2_002307 [DBID]
KBio2_004875 [DBID]
KBio2_007443 [DBID]
KBio3_001379 [DBID]
KBioGR_001532 [DBID]
KBioSS_002309 [DBID]
SDCCGMLS-0066443.P001 [DBID]
SPBio_000175 [DBID]
Spectrum_001813 [DBID]
Spectrum2_000048 [DBID]
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 586.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.9±3.0 kJ/mol
Flash Point: 211.0±23.6 °C
Index of Refraction: 1.663
Molar Refractivity: 97.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.33
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 1042.67
ACD/KOC (pH 5.5): 4962.75
ACD/LogD (pH 7.4): 3.56
ACD/BCF (pH 7.4): 196.82
ACD/KOC (pH 7.4): 936.80
Polar Surface Area: 85 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 61.4±3.0 dyne/cm
Molar Volume: 263.1±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.23E-013  (Modified Grain method)
    Subcooled liquid VP: 7.6E-011 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):  3.58
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  220.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.66E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.042E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -10.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.986
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3034
   Biowin2 (Non-Linear Model)     :   0.0077
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3295  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3654  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0706
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5948
 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):  1.01E-008 Pa (7.6E-011 mm Hg)
  Log Koa (Koawin est  ): 14.986
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  296 
       Octanol/air (Koa) model:  238 
   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 = 549.9205 E-12 cm3/molecule-sec
      Half-Life =     0.019 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.004 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    49.060001 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     33.637 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    :  748
      Log Koc:  2.874 

 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 = 1.813 (BCF = 65.02)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  5.66E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.98E+009  hours   (8.25E+007 days)
    Half-Life from Model Lake :  2.16E+010  hours   (9E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       0.0091          0.255        1000       
   Water     15.2            900          1000       
   Soil      76.7            1.8e+003     1000       
   Sediment  8.07            8.1e+003     0          
     Persistence Time: 1.22e+003 hr




                    

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