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

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




                    

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