ChemSpider 2D Image | Vermistatin | C18H16O6

Vermistatin

  • Molecular FormulaC18H16O6
  • Average mass328.316 Da
  • Monoisotopic mass328.094696 Da
  • ChemSpider ID4578500

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3R)-4,6-Dimethoxy-3-{4-oxo-6-[(1E)-1-propen-1-yl]-4H-pyran-3-yl}-2-benzofuran-1(3H)-on [German] [ACD/IUPAC Name]
(3R)-4,6-Dimethoxy-3-{4-oxo-6-[(1E)-1-propen-1-yl]-4H-pyran-3-yl}-2-benzofuran-1(3H)-one [ACD/IUPAC Name]
(3R)-4,6-Diméthoxy-3-{4-oxo-6-[(1E)-1-propén-1-yl]-4H-pyran-3-yl}-2-benzofuran-1(3H)-one [French] [ACD/IUPAC Name]
1(3H)-Isobenzofuranone, 4,6-dimethoxy-3-[4-oxo-6-[(1E)-1-propen-1-yl]-4H-pyran-3-yl]-, (3R)- [ACD/Index Name]
Vermistatin [Wiki]
1(3H)-ISOBENZOFURANONE,4,6-DIMETHOXY-3-[4-OXO-6-(1-PROPEN-1-YL)-4H-PYRAN-3-YL]-, (3R)-
131602-06-7 [RN]
5-(4,6-Dimethoxy-3R-phthalidy)-2-(1E)-propenyl-4H-pyran-4-one
5-(4,6-Dimethoxyphthalidyl)-2-propenyl-4H-pyran-4-one
72669-21-7 [RN]

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

NSC656107 [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: 580.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.9±3.0 kJ/mol
Flash Point: 258.2±30.2 °C
Index of Refraction: 1.641
Molar Refractivity: 86.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.93
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 29.11
ACD/KOC (pH 5.5): 388.71
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 29.11
ACD/KOC (pH 7.4): 388.71
Polar Surface Area: 71 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 58.8±3.0 dyne/cm
Molar Volume: 240.2±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-009  (Modified Grain method)
    Subcooled liquid VP: 8.11E-008 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):  171.9
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.387 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.32E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.016E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -9.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.568
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6887
   Biowin2 (Non-Linear Model)     :   0.9544
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4664  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7253  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6215
   Biowin6 (MITI Non-Linear Model):   0.3870
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0242
 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):  1.08E-005 Pa (8.11E-008 mm Hg)
  Log Koa (Koawin est  ): 11.568
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.277 
       Octanol/air (Koa) model:  0.0908 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.909 
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  0.879 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 220.9897 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.581 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.402500 E-17 cm3/molecule-sec
      Half-Life =     0.179 Days (at 7E11 mol/cm3)
      Half-Life =      4.296 Hrs
   Fraction sorbed to airborne particulates (phi): 0.933 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.35
      Log Koc:  1.675 

 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 = 0.821 (BCF = 6.622)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  6.32E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.679E+008  hours   (6.994E+006 days)
    Half-Life from Model Lake : 1.831E+009  hours   (7.63E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       0.000925        0.914        1000       
   Water     23.5            900          1000       
   Soil      76.4            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 1.39e+003 hr

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