ChemSpider 2D Image | schweinfurthin G | C29H36O5

schweinfurthin G

  • Molecular FormulaC29H36O5
  • Average mass464.593 Da
  • Monoisotopic mass464.256287 Da
  • ChemSpider ID17273828

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2R,4aR,9aR)-7-{(E)-2-[3,5-Dihydroxy-4-(3-methyl-2-buten-1-yl)phenyl]vinyl}-1,1,4a-trimethyl-2,3,4,4a,9,9a-hexahydro-1H-xanthen-2,5-diol [German] [ACD/IUPAC Name]
(2R,4aR,9aR)-7-{(E)-2-[3,5-Dihydroxy-4-(3-methyl-2-buten-1-yl)phenyl]vinyl}-1,1,4a-trimethyl-2,3,4,4a,9,9a-hexahydro-1H-xanthene-2,5-diol [ACD/IUPAC Name]
(2R,4aR,9aR)-7-{(E)-2-[3,5-Dihydroxy-4-(3-méthyl-2-butén-1-yl)phényl]vinyl}-1,1,4a-triméthyl-2,3,4,4a,9,9a-hexahydro-1H-xanthène-2,5-diol [French] [ACD/IUPAC Name]
(2R,4aR,9aR)-7-{(E)-2-[3,5-dihydroxy-4-(3-methylbut-2-en-1-yl)phenyl]ethenyl}-1,1,4a-trimethyl-2,3,4,4a,9,9a-hexahydro-1H-xanthene-2,5-diol
1H-Xanthene-2,5-diol, 7-[(E)-2-[3,5-dihydroxy-4-(3-methyl-2-buten-1-yl)phenyl]ethenyl]-2,3,4,4a,9,9a-hexahydro-1,1,4a-trimethyl-, (2R,4aR,9aR)- [ACD/Index Name]
schweinfurthin G
(+)-(2R,4aR,9aR)-schweinfurthin G
3-deoxyvedelianin

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

Density: 1.2±0.1 g/cm3
Boiling Point: 664.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.6±3.0 kJ/mol
Flash Point: 355.5±31.5 °C
Index of Refraction: 1.641
Molar Refractivity: 138.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.11
ACD/LogD (pH 5.5): 6.30
ACD/BCF (pH 5.5): 35805.35
ACD/KOC (pH 5.5): 63280.72
ACD/LogD (pH 7.4): 6.29
ACD/BCF (pH 7.4): 35166.55
ACD/KOC (pH 7.4): 62151.73
Polar Surface Area: 90 Å2
Polarizability: 54.9±0.5 10-24cm3
Surface Tension: 53.6±3.0 dyne/cm
Molar Volume: 383.7±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) =  7.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.63E-017  (Modified Grain method)
    Subcooled liquid VP: 3.99E-014 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):  0.00486
       log Kow used: 7.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017842 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.086E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.59  (KowWin est)
  Log Kaw used:  -19.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.632
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9059
   Biowin2 (Non-Linear Model)     :   0.5526
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8695  (months      )
   Biowin4 (Primary Survey Model) :   3.0591  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0207
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6843
 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):  5.32E-012 Pa (3.99E-014 mm Hg)
  Log Koa (Koawin est  ): 26.632
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.64E+005 
       Octanol/air (Koa) model:  1.05E+014 
   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 = 373.0045 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 380.6045 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   20.646 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   20.234 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    55.599998 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    68.199997 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    29.681 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    24.197 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   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    :  8.252E+006
      Log Koc:  6.917 

 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 = 3.998 (BCF = 9957)
       log Kow used: 7.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.685E+017  hours   (2.369E+016 days)
    Half-Life from Model Lake : 6.201E+018  hours   (2.584E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       2.02e-007       0.288        1000       
   Water     1.19            1.44e+003    1000       
   Soil      42.3            2.88e+003    1000       
   Sediment  56.5            1.3e+004     0          
     Persistence Time: 6.21e+003 hr

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