ChemSpider 2D Image | 2-Methoxy-3,5-dimethyl-6-[(1R,5'S,6S,7S,8R)-1,3,5-trimethyl-8-(4-nitrophenyl)-4',5'-dihydrospiro[bicyclo[4.2.0]octa-2,4-diene-7,3'-furan]-5'-yl]-4H-pyran-4-one | C28H31NO6

2-Methoxy-3,5-dimethyl-6-[(1R,5'S,6S,7S,8R)-1,3,5-trimethyl-8-(4-nitrophenyl)-4',5'-dihydrospiro[bicyclo[4.2.0]octa-2,4-diene-7,3'-furan]-5'-yl]-4H-pyran-4-one

  • Molecular FormulaC28H31NO6
  • Average mass477.549 Da
  • Monoisotopic mass477.215149 Da
  • ChemSpider ID8226279

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

2-Methoxy-3,5-dimethyl-6-[(1R,5'S,6S,7S,8R)-1,3,5-trimethyl-8-(4-nitrophenyl)-4',5'-dihydrospiro[bicyclo[4.2.0]octa-2,4-diene-7,3'-furan]-5'-yl]-4H-pyran-4-one [ACD/IUPAC Name]
4H-Pyran-4-one, 2-[(1R,5'S,6S,7S,8R)-4',5'-dihydro-1,3,5-trimethyl-8-(4-nitrophenyl)spiro[bicyclo[4.2.0]octa-2,4-diene-7,3'(2'H)-furan]-5'-yl]-6-methoxy-3,5-dimethyl- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL459070/
SNF4435D
SNF-4435D

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

Density: 1.3±0.1 g/cm3
Boiling Point: 637.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.1±3.0 kJ/mol
Flash Point: 233.6±33.5 °C
Index of Refraction: 1.611
Molar Refractivity: 130.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.95
ACD/LogD (pH 5.5): 5.71
ACD/BCF (pH 5.5): 12923.43
ACD/KOC (pH 5.5): 30514.93
ACD/LogD (pH 7.4): 5.71
ACD/BCF (pH 7.4): 12923.43
ACD/KOC (pH 7.4): 30514.93
Polar Surface Area: 91 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 51.8±5.0 dyne/cm
Molar Volume: 374.6±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) =  6.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-012  (Modified Grain method)
    Subcooled liquid VP: 4.31E-010 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):  0.0006412
       log Kow used: 6.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.018012 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 :   6.40E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.715E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.79  (KowWin est)
  Log Kaw used:  -9.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.372
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1333
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4267  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6235  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5365
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4588
 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):  5.75E-008 Pa (4.31E-010 mm Hg)
  Log Koa (Koawin est  ): 16.372
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  52.2 
       Octanol/air (Koa) model:  5.78E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 367.0177 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.983 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   241.783737 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      6.825 Min
   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    :  2711
      Log Koc:  3.433 

 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 = 4.531 (BCF = 3.394e+004)
       log Kow used: 6.79 (estimated)

 Volatilization from Water:
    Henry LC:  6.4E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.999E+008  hours   (8.33E+006 days)
    Half-Life from Model Lake : 2.181E+009  hours   (9.087E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.73  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.95  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       0.000447        0.0978       1000       
   Water     0.904           4.32e+003    1000       
   Soil      41              8.64e+003    1000       
   Sediment  58.1            3.89e+004    0          
     Persistence Time: 1.03e+004 hr

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