Found 172 results

Search term: MF = 'C_{23}H_{26}O_{8}'
ChemSpider 2D Image | sikkimotoxin | C23H26O8

sikkimotoxin

  • Molecular FormulaC23H26O8
  • Average mass430.448 Da
  • Monoisotopic mass430.162781 Da
  • ChemSpider ID2279808

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3aR,4R,9R,9aR)-4-Hydroxy-6,7-dimethoxy-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydronaphtho[2,3-c]furan-1(3H)-on [German] [ACD/IUPAC Name]
(3aR,4R,9R,9aR)-4-Hydroxy-6,7-dimethoxy-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydronaphtho[2,3-c]furan-1(3H)-one [ACD/IUPAC Name]
(3aR,4R,9R,9aR)-4-Hydroxy-6,7-diméthoxy-9-(3,4,5-triméthoxyphényl)-3a,4,9,9a-tétrahydronaphto[2,3-c]furan-1(3H)-one [French] [ACD/IUPAC Name]
18651-67-7 [RN]
Naphtho[2,3-c]furan-1(3H)-one, 3a,4,9,9a-tetrahydro-4-hydroxy-6,7-dimethoxy-9-(3,4,5-trimethoxyphenyl)-, (3aR,4R,9R,9aR)- [ACD/Index Name]
sikkimotoxin
(3aR,4R,9R,9aR)-4-hydroxy-6,7-dimethoxy-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f]isobenzofuran-1-one
(3aR,4R,9R,9aR)-4-hydroxy-6,7-dimethoxy-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-naphtho[3,2-c]furan-1-one

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

P32T3N2QMR [DBID]
AIDS212736 [DBID]
AIDS-212736 [DBID]
UNII:P32T3N2QMR [DBID]
UNII-P32T3N2QMR [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 606.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.8±3.0 kJ/mol
Flash Point: 208.3±25.0 °C
Index of Refraction: 1.571
Molar Refractivity: 111.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.47
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 19.78
ACD/KOC (pH 5.5): 294.76
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 19.78
ACD/KOC (pH 7.4): 294.76
Polar Surface Area: 93 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 339.2±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) =  0.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.73E-015  (Modified Grain method)
    Subcooled liquid VP: 1.78E-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):  3378
       log Kow used: 0.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.52116 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.296E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.32  (KowWin est)
  Log Kaw used:  -15.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.652
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5897
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1826  (months      )
   Biowin4 (Primary Survey Model) :   3.9022  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9726
   Biowin6 (MITI Non-Linear Model):   0.7760
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1618
 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):  2.37E-010 Pa (1.78E-012 mm Hg)
  Log Koa (Koawin est  ): 15.652
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E+004 
       Octanol/air (Koa) model:  1.1E+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 = 219.0950 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.586 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.981E+004
      Log Koc:  4.474 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.066E+014  hours   (4.44E+012 days)
    Half-Life from Model Lake : 1.162E+015  hours   (4.843E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000105        1.17         1000       
   Water     48              1.44e+003    1000       
   Soil      51.9            2.88e+003    1000       
   Sediment  0.0953          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

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