ChemSpider 2D Image | 2-Methoxy-3,5-dimethyl-6-{(2R,5Z)-5-[(2E)-2-methyl-3-(4-nitrophenyl)-2-propen-1-ylidene]tetrahydro-2-furanyl}-4H-pyran-4-one | C22H23NO6

2-Methoxy-3,5-dimethyl-6-{(2R,5Z)-5-[(2E)-2-methyl-3-(4-nitrophenyl)-2-propen-1-ylidene]tetrahydro-2-furanyl}-4H-pyran-4-one

  • Molecular FormulaC22H23NO6
  • Average mass397.421 Da
  • Monoisotopic mass397.152527 Da
  • ChemSpider ID4940851

  • 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

2-Methoxy-3,5-dimethyl-6-{(2R,5Z)-5-[(2E)-2-methyl-3-(4-nitrophenyl)-2-propen-1-yliden]tetrahydro-2-furanyl}-4H-pyran-4-on [German] [ACD/IUPAC Name]
2-Methoxy-3,5-dimethyl-6-{(2R,5Z)-5-[(2E)-2-methyl-3-(4-nitrophenyl)-2-propen-1-ylidene]tetrahydro-2-furanyl}-4H-pyran-4-one [ACD/IUPAC Name]
2-Méthoxy-3,5-diméthyl-6-{(2R,5Z)-5-[(2E)-2-méthyl-3-(4-nitrophényl)-2-propén-1-ylidène]tétrahydro-2-furanyl}-4H-pyran-4-one [French] [ACD/IUPAC Name]
4H-Pyran-4-one, 2-methoxy-3,5-dimethyl-6-[(2R,5Z)-tetrahydro-5-[(2E)-2-methyl-3-(4-nitrophenyl)-2-propen-1-ylidene]-2-furanyl]- [ACD/Index Name]
1400-44-8 [RN]
26469-10-3 [RN]
2-Methoxy-3,5-dimethyl-6-(tetrahydro-4-(2-methyl-3-(4-nitrophenyl)-2-propenylidene)-2-furanyl)-4H-pyran-4-one
2-methoxy-3,5-dimethyl-6-[(2R,5Z)-5-[(E)-2-methyl-3-(4-nitrophenyl)prop-2-enylidene]-2-tetrahydrofuranyl]-4-pyranone
2-methoxy-3,5-dimethyl-6-[(2R,5Z)-5-[(E)-2-methyl-3-(4-nitrophenyl)prop-2-enylidene]oxolan-2-yl]pyran-4-one
2-methoxy-3,5-dimethyl-6-[(2R,5Z)-5-[(E)-2-methyl-3-(4-nitrophenyl)prop-2-enylidene]tetrahydrofuran-2-yl]pyran-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

G359FGQ2RB [DBID]
AIDS003364 [DBID]
AIDS-003364 [DBID]
BRN 0058476 [DBID]
UNII:G359FGQ2RB [DBID]
UNII-G359FGQ2RB [DBID]
  • Miscellaneous

    • Bio Activity:

      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio HB3785
      Enzymes/Reductase/NADH ubiquinone oxidoreductase Hello Bio HB3785
      NADH ubiquinone oxidoreductase inhibitor Hello Bio HB3785
      NADH ubiquinone oxidoreductase inhibitor. Shows antitrypanosomal, antitumor, antibacterial, antifungal, insecticidal and pesticidal action. Hello Bio HB3785

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

Density: 1.3±0.1 g/cm3
Boiling Point: 585.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.5±3.0 kJ/mol
Flash Point: 232.0±32.1 °C
Index of Refraction: 1.594
Molar Refractivity: 106.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 330.97
ACD/KOC (pH 5.5): 2214.47
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 330.97
ACD/KOC (pH 7.4): 2214.47
Polar Surface Area: 91 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 50.3±5.0 dyne/cm
Molar Volume: 313.5±5.0 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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.05E-011  (Modified Grain method)
    Subcooled liquid VP: 1.09E-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):  0.1065
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.717 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.444E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -8.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7820
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1028  (months      )
   Biowin4 (Primary Survey Model) :   3.1145  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4369
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5893
 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):  1.45E-006 Pa (1.09E-008 mm Hg)
  Log Koa (Koawin est  ): 12.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06 
       Octanol/air (Koa) model:  2.39 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 438.9720 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.544 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  2072.687500 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      0.796 Min
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  95.3
      Log Koc:  1.979 

 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 = 2.983 (BCF = 960.9)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.73E+006  hours   (3.221E+005 days)
    Half-Life from Model Lake : 8.433E+007  hours   (3.514E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       0.000314        0.013        1000       
   Water     10.4            1.44e+003    1000       
   Soil      70              2.88e+003    1000       
   Sediment  19.5            1.3e+004     0          
     Persistence Time: 1.98e+003 hr

Click to predict properties on the Chemicalize site


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