ChemSpider 2D Image | (3aR)-9-(1,3-Benzodioxol-5-yl)-6,7-dimethoxy-3a,4-dihydronaphtho[2,3-c]furan-1(3H)-one | C21H18O6

(3aR)-9-(1,3-Benzodioxol-5-yl)-6,7-dimethoxy-3a,4-dihydronaphtho[2,3-c]furan-1(3H)-one

  • Molecular FormulaC21H18O6
  • Average mass366.364 Da
  • Monoisotopic mass366.110352 Da
  • ChemSpider ID146694
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(3aR)-9-(1,3-Benzodioxol-5-yl)-6,7-dimethoxy-3a,4-dihydronaphtho[2,3-c]furan-1(3H)-on [German] [ACD/IUPAC Name]
(3aR)-9-(1,3-Benzodioxol-5-yl)-6,7-dimethoxy-3a,4-dihydronaphtho[2,3-c]furan-1(3H)-one [ACD/IUPAC Name]
(3aR)-9-(1,3-Benzodioxol-5-yl)-6,7-diméthoxy-3a,4-dihydronaphto[2,3-c]furan-1(3H)-one [French] [ACD/IUPAC Name]
Naphtho[2,3-c]furan-1(3H)-one, 9-(1,3-benzodioxol-5-yl)-3a,4-dihydro-6,7-dimethoxy-, (3aR)- [ACD/Index Name]
(+)-9-(1,3-Benzodioxol-5-yl)-3a,4-dihydro-6,7-dimethoxynaphtho[2,3-c]furan-1(3H)-one
(3AR)-9-(2H-1,3-BENZODIOXOL-5-YL)-6,7-DIMETHOXY-1H,3H,3AH,4H-NAPHTHO[2,3-C]FURAN-1-ONE
(3AR)-9-(2H-1,3-BENZODIOXOL-5-YL)-6,7-DIMETHOXY-3H,3AH,4H-NAPHTHO[2,3-C]FURAN-1-ONE
17990-72-6 [RN]
9-(1,3-Benzodioxol-5-yl)-3a,4-dihydro-6,7-dimethoxynaphtho(2,3-c)furan-1(3H)-one
Collinusin

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

Density: 1.4±0.1 g/cm3
Boiling Point: 566.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.1±3.0 kJ/mol
Flash Point: 250.2±30.2 °C
Index of Refraction: 1.654
Molar Refractivity: 95.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 275.83
ACD/KOC (pH 5.5): 1943.67
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 275.83
ACD/KOC (pH 7.4): 1943.67
Polar Surface Area: 63 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 60.9±5.0 dyne/cm
Molar Volume: 259.7±5.0 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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-010  (Modified Grain method)
    Subcooled liquid VP: 1.89E-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):  132.4
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7481 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.05E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.408E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -8.540  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.380
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3711
   Biowin2 (Non-Linear Model)     :   0.5251
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3213  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6143  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3913
   Biowin6 (MITI Non-Linear Model):   0.0698
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0435
 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):  2.52E-006 Pa (1.89E-008 mm Hg)
  Log Koa (Koawin est  ): 10.380
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.19 
       Octanol/air (Koa) model:  0.00589 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.32 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 317.7246 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.238 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    18.834999 E-17 cm3/molecule-sec
      Half-Life =     0.061 Days (at 7E11 mol/cm3)
      Half-Life =      1.460 Hrs
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  197.7
      Log Koc:  2.296 

 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 = 0.716 (BCF = 5.205)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  7.05E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.59E+007  hours   (6.623E+005 days)
    Half-Life from Model Lake : 1.734E+008  hours   (7.225E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.0187          0.52         1000       
   Water     30.5            900          1000       
   Soil      69.4            1.8e+003     1000       
   Sediment  0.0993          8.1e+003     0          
     Persistence Time: 945 hr




                    

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