ChemSpider 2D Image | (2R)-5-Hydroxy-2-isopropenyl-8,9-dimethoxy-1,2-dihydrochromeno[3,4-b]furo[2,3-h]chromen-6(12H)-one | C23H20O7

(2R)-5-Hydroxy-2-isopropenyl-8,9-dimethoxy-1,2-dihydrochromeno[3,4-b]furo[2,3-h]chromen-6(12H)-one

  • Molecular FormulaC23H20O7
  • Average mass408.401 Da
  • Monoisotopic mass408.120911 Da
  • ChemSpider ID4590388

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-5-Hydroxy-2-isopropenyl-8,9-dimethoxy-1,2-dihydrochromeno[3,4-b]furo[2,3-h]chromen-6(12H)-on [German] [ACD/IUPAC Name]
(2R)-5-Hydroxy-2-isopropenyl-8,9-dimethoxy-1,2-dihydrochromeno[3,4-b]furo[2,3-h]chromen-6(12H)-one [ACD/IUPAC Name]
(2R)-5-Hydroxy-2-isopropényl-8,9-diméthoxy-1,2-dihydrochroméno[3,4-b]furo[2,3-h]chromén-6(12H)-one [French] [ACD/IUPAC Name]
Furo[2',3':7,8][1]benzopyrano[2,3-c][1]benzopyran-6(12H)-one, 1,2-dihydro-5-hydroxy-8,9-dimethoxy-2-(1-methylethenyl)-, (2R)- [ACD/Index Name]
(1)Benzopyrano(3,4-b)furo(2,3-h)(1)benzopyran-6(12H)-one, 1,2,-dihydro-5-hydroxy-8,9-dimethoxy-2-(1-methylethenyl)-, (R)-
(6R)-10-Hydroxy-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18-heptaen-12-one
60077-62-5 [RN]
Isopatriscabrol
Patriscabrol
Villosol

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

Density: 1.4±0.1 g/cm3
Boiling Point: 629.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.5±3.0 kJ/mol
Flash Point: 222.6±25.0 °C
Index of Refraction: 1.667
Molar Refractivity: 105.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.09
ACD/LogD (pH 5.5): 4.51
ACD/BCF (pH 5.5): 1570.59
ACD/KOC (pH 5.5): 6673.50
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 383.23
ACD/KOC (pH 7.4): 1628.38
Polar Surface Area: 83 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 64.9±5.0 dyne/cm
Molar Volume: 283.5±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-014  (Modified Grain method)
    Subcooled liquid VP: 4.33E-012 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):  4.198
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.333 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 :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.829E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4197
   Biowin2 (Non-Linear Model)     :   0.0962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2424  (months      )
   Biowin4 (Primary Survey Model) :   3.5776  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4528
   Biowin6 (MITI Non-Linear Model):   0.0499
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2542
 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):  5.77E-010 Pa (4.33E-012 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.2E+003 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 478.2949 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.101 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    41.349998 E-17 cm3/molecule-sec
      Half-Life =     0.028 Days (at 7E11 mol/cm3)
      Half-Life =     39.909 Min
   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    :  34.11
      Log Koc:  1.533 

 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 = 1.834 (BCF = 68.29)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.83E-015 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 4.182E+011  hours   (1.743E+010 days)
    Half-Life from Model Lake : 4.563E+012  hours   (1.901E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       0.00298         0.297        1000       
   Water     11.4            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  0.581           1.3e+004     0          
     Persistence Time: 2.21e+003 hr

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