ChemSpider 2D Image | Sumatrol | C23H22O7

Sumatrol

  • Molecular FormulaC23H22O7
  • Average mass410.417 Da
  • Monoisotopic mass410.136566 Da
  • ChemSpider ID391143
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(2R,6aS,12aS)-5-Hydroxy-2-isopropenyl-8,9-dimethoxy-1,2,12,12a-tetrahydrochromeno[3,4-b]furo[2,3-h]chromen-6(6aH)-on [German] [ACD/IUPAC Name]
(2R,6aS,12aS)-5-Hydroxy-2-isopropenyl-8,9-dimethoxy-1,2,12,12a-tetrahydrochromeno[3,4-b]furo[2,3-h]chromen-6(6aH)-one [ACD/IUPAC Name]
(2R,6aS,12aS)-5-Hydroxy-2-isopropényl-8,9-diméthoxy-1,2,12,12a-tétrahydrochroméno[3,4-b]furo[2,3-h]chromén-6(6aH)-one [French] [ACD/IUPAC Name]
82-10-0 [RN]
Furo[2',3':7,8][1]benzopyrano[2,3-c][1]benzopyran-6(6aH)-one, 1,2,12,12a-tetrahydro-5-hydroxy-8,9-dimethoxy-2-(1-methylethenyl)-, (2R,6aS,12aS)- [ACD/Index Name]
Sumatrol
(1)Benzopyrano(3,4-b)furo(2,3-h)(1)benzopyran-6(6aH)-one, 1,2,12,12a-tetrahydro-5-hydroxy-2-isopropenyl-8,9-dimethoxy-, (-)-
(2R,6aS,12aS)-5-hydroxy-8,9-dimethoxy-2-(prop-1-en-2-yl)-1,2,12,12a-tetrahydrochromeno[3,4-b]furo[2,3-h]chromen-6(6aH)-one
11-HYDROXYROTENONE

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

69G1LPQ7X0 [DBID]
C10532 [DBID]
DivK1c_006541 [DBID]
KBio1_001485 [DBID]
SpecPlus_000445 [DBID]
UNII:69G1LPQ7X0 [DBID]
UNII-69G1LPQ7X0 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 606.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.5±3.0 kJ/mol
Flash Point: 212.8±25.0 °C
Index of Refraction: 1.608
Molar Refractivity: 106.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.18
ACD/LogD (pH 5.5): 4.57
ACD/BCF (pH 5.5): 1726.22
ACD/KOC (pH 5.5): 7176.32
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 624.92
ACD/KOC (pH 7.4): 2597.96
Polar Surface Area: 83 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 308.7±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) =  1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.75E-014  (Modified Grain method)
    Subcooled liquid VP: 6.78E-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):  101.6
       log Kow used: 1.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1021 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 :   2.41E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.993E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (KowWin est)
  Log Kaw used:  -14.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.666
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4734
   Biowin2 (Non-Linear Model)     :   0.1556
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1631  (months      )
   Biowin4 (Primary Survey Model) :   3.5062  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4495
   Biowin6 (MITI Non-Linear Model):   0.0536
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2961
 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):  9.04E-010 Pa (6.78E-012 mm Hg)
  Log Koa (Koawin est  ): 15.666
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.32E+003 
       Octanol/air (Koa) model:  1.14E+003 
   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 = 673.1865 E-12 cm3/molecule-sec
      Half-Life =     0.016 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.440 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.937500 E-17 cm3/molecule-sec
      Half-Life =     0.105 Days (at 7E11 mol/cm3)
      Half-Life =      2.515 Hrs
   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    :  31.12
      Log Koc:  1.493 

 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 = 0.575 (BCF = 3.761)
       log Kow used: 1.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.922E+012  hours   (2.051E+011 days)
    Half-Life from Model Lake : 5.369E+013  hours   (2.237E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       0.000408        0.331        1000       
   Water     31.2            1.44e+003    1000       
   Soil      68.8            2.88e+003    1000       
   Sediment  0.0888          1.3e+004     0          
     Persistence Time: 1.57e+003 hr




                    

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