ChemSpider 2D Image | Tephrosin | C23H22O7

Tephrosin

  • Molecular FormulaC23H22O7
  • Average mass410.417 Da
  • Monoisotopic mass410.136566 Da
  • ChemSpider ID102858
  • defined stereocentres - 2 of 2 defined stereocentres


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(7aR,13aR)-7a-Hydroxy-9,10-dimethoxy-3,3-dimethyl-13,13a-dihydro-3H-chromeno[3,4-b]pyrano[2,3-h]chromen-7(7aH)-on [German] [ACD/IUPAC Name]
(7aR,13aR)-7a-Hydroxy-9,10-dimethoxy-3,3-dimethyl-13,13a-dihydro-3H-chromeno[3,4-b]pyrano[2,3-h]chromen-7(7aH)-one [ACD/IUPAC Name]
(7aR,13aR)-7a-Hydroxy-9,10-diméthoxy-3,3-diméthyl-13,13a-dihydro-3H-chroméno[3,4-b]pyrano[2,3-h]chromén-7(7aH)-one [French] [ACD/IUPAC Name]
(7aR-cis)-13,13a-Dihydro-7a-hydroxy-9,10-dimethoxy-3,3-dimethyl-3H-bis[1]benzopyrano[3,4-b:6',5'-e]pyran-7(7aH)-one
3H-[1]Benzopyrano[3,4-b]pyrano[2,3-h][1]benzopyran-7(7aH)-one, 13,13a-dihydro-7a-hydroxy-9,10-dimethoxy-3,3-dimethyl-, (7aR,13aR)- [ACD/Index Name]
3H-Bis(1)benzopyrano(3,4-b:6',5'-e)pyran-7(7aH)-one, 13,13a-dihydro-7a-hydroxy-9,10-dimethoxy-3,3-dimethyl-, (7aR,13aR)-
3H-Bis(1)benzopyrano(3,4-b:6',5'-e)pyran-7(7aH)-one, 13,13a-dihydro-7a-hydroxy-9,10-dimethoxy-3,3-dimethyl-, (7aR-cis)-
76-80-2 [RN]
Hydroxydeguelin
Tephrosin [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9C081V83CC [DBID]
C10535 [DBID]
CCRIS 7115 [DBID]
UNII:9C081V83CC [DBID]
UNII-9C081V83CC [DBID]
  • Miscellaneous
    • Chemical Class:

      A member of the class of rotenones that is 13,13a-dihydro-3<element>H</element>-chromeno[3,4-<ital>b</ital>]pyrano[2,3-<ital>h</ital>]chromen-7(7a<element>H</element>)-one substituted with geminal met hyl groups at position 3, hydroxy group at position 7a and methoxy groups at positions 9 and 10 (the 7a<stereo>R</stereo>,13a<stereo>R</stereo> stereoisomer). It is isolated from the leaves and twigs of <ital>Antheroporum pierrei</ital> and exhibits antineoplastic and pesticidal activities. ChEBI CHEBI:9442

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

Density: 1.3±0.1 g/cm3
Boiling Point: 623.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.1±3.0 kJ/mol
Flash Point: 219.3±25.0 °C
Index of Refraction: 1.614
Molar Refractivity: 106.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.48
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 1060.60
ACD/KOC (pH 5.5): 5096.70
ACD/LogD (pH 7.4): 4.28
ACD/BCF (pH 7.4): 1059.71
ACD/KOC (pH 7.4): 5092.43
Polar Surface Area: 83 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 306.0±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.41E-013  (Modified Grain method)
    MP  (exp database):  198 deg C
    Subcooled liquid VP: 2.26E-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):  47.99
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3926 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.18E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.837E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -12.476  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.106
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8507
   Biowin2 (Non-Linear Model)     :   0.9893
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5549  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3121  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7993
   Biowin6 (MITI Non-Linear Model):   0.4120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2618
 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):  3.01E-009 Pa (2.26E-011 mm Hg)
  Log Koa (Koawin est  ): 15.106
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  996 
       Octanol/air (Koa) model:  313 
   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 = 322.9267 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.848 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  1.456E+004
      Log Koc:  4.163 

 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 = 0.489 (BCF = 3.082)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  8.18E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.45E+011  hours   (6.042E+009 days)
    Half-Life from Model Lake : 1.582E+012  hours   (6.591E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       0.000548        0.749        1000       
   Water     10.5            4.32e+003    1000       
   Soil      89.3            8.64e+003    1000       
   Sediment  0.124           3.89e+004    0          
     Persistence Time: 5.03e+003 hr




                    

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