ChemSpider 2D Image | 4,5-Methylenedioxy-6-hydroxyaurone | C16H10O5

4,5-Methylenedioxy-6-hydroxyaurone

  • Molecular FormulaC16H10O5
  • Average mass282.248 Da
  • Monoisotopic mass282.052826 Da
  • ChemSpider ID4444679

  • Double-bond stereo - Double-bond stereo

More details:

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

(7Z)-4-Hydroxy-7-(phenylmethylene)furo[3,2-e]-1,3-benzodioxol-8(7H)-one
(7Z)-7-Benzyliden-4-hydroxyfuro[3,2-e][1,3]benzodioxol-8(7H)-on [German] [ACD/IUPAC Name]
(7Z)-7-Benzylidene-4-hydroxyfuro[3,2-e][1,3]benzodioxol-8(7H)-one [ACD/IUPAC Name]
(7Z)-7-Benzylidène-4-hydroxyfuro[3,2-e][1,3]benzodioxol-8(7H)-one [French] [ACD/IUPAC Name]
135383-79-8 [RN]
4,5-Methylenedioxy-6-hydroxyaurone
Furo[3,2-e]-1,3-benzodioxol-8(7H)-one, 4-hydroxy-7-(phenylmethylene)-, (7Z)- [ACD/Index Name]
(7Z)-7-benzylidene-4-hydroxy-2H-furo[3,2-e][1,3]benzodioxol-8(7H)-one
(Z)-4-Hydroxy-7-(phenylmethylene)-furo[3,2-e]-1,3-benzodioxol-8(7H)-one
cephalocerone

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

C08722 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 544.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.3±3.0 kJ/mol
Flash Point: 211.6±23.6 °C
Index of Refraction: 1.743
Molar Refractivity: 74.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.62
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 47.17
ACD/KOC (pH 5.5): 546.11
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 19.11
ACD/KOC (pH 7.4): 221.22
Polar Surface Area: 65 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 74.3±3.0 dyne/cm
Molar Volume: 183.5±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) =  1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-010  (Modified Grain method)
    Subcooled liquid VP: 5.37E-009 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):  1481
       log Kow used: 1.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2639.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.56E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.508E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (KowWin est)
  Log Kaw used:  -9.837  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.037
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1353
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7089  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5234  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2289
   Biowin6 (MITI Non-Linear Model):   0.0387
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7208
 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):  7.16E-007 Pa (5.37E-009 mm Hg)
  Log Koa (Koawin est  ): 11.037
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.19 
       Octanol/air (Koa) model:  0.0267 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.681 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 240.9581 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.533 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.285000 E-17 cm3/molecule-sec
      Half-Life =     0.157 Days (at 7E11 mol/cm3)
      Half-Life =      3.775 Hrs
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.221 (BCF = 1.662)
       log Kow used: 1.20 (estimated)

 Volatilization from Water:
    Henry LC:  3.56E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.763E+008  hours   (1.151E+007 days)
    Half-Life from Model Lake : 3.014E+009  hours   (1.256E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.00801         0.831        1000       
   Water     39              900          1000       
   Soil      60.9            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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