ChemSpider 2D Image | Suptopin-2 | C17H16O7

Suptopin-2

  • Molecular FormulaC17H16O7
  • Average mass332.305 Da
  • Monoisotopic mass332.089600 Da
  • ChemSpider ID20131533

  • Double-bond stereo - Double-bond stereo

More details:

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

2H-Pyran-2-one, 4-hydroxy-3-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propen-1-yl]-6-methyl- [ACD/Index Name]
331852-66-5 [RN]
4-Hydroxy-3-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoyl]-6-methyl-2H-pyran-2-on [German] [ACD/IUPAC Name]
4-Hydroxy-3-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoyl]-6-methyl-2H-pyran-2-one [ACD/IUPAC Name]
4-Hydroxy-3-[(2E)-3-(4-hydroxy-3,5-diméthoxyphényl)-2-propenoyl]-6-méthyl-2H-pyran-2-one [French] [ACD/IUPAC Name]
4-Hydroxy-3-[3-(4-hydroxy-3,5-dimethyoxyphenyl)-1-oxo-2-propenyl]-6-methyl-2H-pyran-2-one
MFCD00810236
Suppressor of Topoisomerase II Inhibition
Suptopin-2
(E)-4-hydroxy-3-(3-(4-hydroxy-3,5-dimethoxyphenyl)acryloyl)-6-methyl-2H-pyran-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

S6321_SIGMA [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 508.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.9±3.0 kJ/mol
    Flash Point: 184.8±23.6 °C
    Index of Refraction: 1.638
    Molar Refractivity: 85.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.26
    ACD/LogD (pH 5.5): 0.53
    ACD/BCF (pH 5.5): 1.10
    ACD/KOC (pH 5.5): 25.97
    ACD/LogD (pH 7.4): -1.21
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 102 Å2
    Polarizability: 33.9±0.5 10-24cm3
    Surface Tension: 61.4±3.0 dyne/cm
    Molar Volume: 238.1±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) =  -0.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-013  (Modified Grain method)
    Subcooled liquid VP: 2.44E-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):  1.067e+004
       log Kow used: -0.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  337 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Phenols
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.09E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.007E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.15  (KowWin est)
  Log Kaw used:  -16.682  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.532
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3087
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6826  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8984  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8370
   Biowin6 (MITI Non-Linear Model):   0.6757
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5354
 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):  3.25E-009 Pa (2.44E-011 mm Hg)
  Log Koa (Koawin est  ): 16.532
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  922 
       Octanol/air (Koa) model:  8.36E+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 = 210.2247 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 212.8847 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.611 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.603 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.315000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     7.365000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.355 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     3.734 Hrs (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    :  20.19
      Log Koc:  1.305 

 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: -0.15 (estimated)

 Volatilization from Water:
    Henry LC:  5.09E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.097E+015  hours   (8.737E+013 days)
    Half-Life from Model Lake : 2.287E+016  hours   (9.531E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       3.83e-007       0.954        1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 979 hr

    Click to predict properties on the Chemicalize site


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